Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 174.334(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) 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.27 K 0.19 R 0.18 H 0.18 E 0.07 Q 0.07 HN Overlap>> 1.A44 1.A44 C Shift Assignments>> C :: 176.415(D) CA :: 54.375(D) CB :: 32.033(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) H Shift Assignments>> H :: 8.629(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.631(D) Ave N Shift Values>> N :: 120.09(3.57) 1.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.42 L 0.29 R 0.2 D 0.03 Y 0.02 C Shift Assignments>> C :: 175.531(D) CA :: 44.278(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.533(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.199(D) Ave N Shift Values>> N :: 109.67(3.87) 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 :: 177.027(D) CA :: 62.220(D) CB :: 68.461(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 :: 8.354(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 :: 112.244(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>> K 0.19 Q 0.19 R 0.15 E 0.15 H 0.14 I 0.08 L 0.05 M 0.02 C Shift Assignments>> C :: 179.519(D) CA :: 57.698(D) CB :: 28.302(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 :: 8.795(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 :: 123.194(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 Y 0.23 N 0.19 L 0.18 I 0.02 K 0.01 C Shift Assignments>> C :: 180.977(D) CA :: 55.499(D) CB :: 39.891(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 :: 8.136(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 :: 119.507(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.52 K 0.44 I 0.02 C Shift Assignments>> C :: 180.612(D) CA :: 56.437(D) CB :: 41.027(D) CD2 :: 24.577(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 :: 7.980(D) HD21 :: 0.842(D) HD22 :: 0.842(D) HD23 :: 0.842(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 :: 121.203(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 E 0.18 H 0.17 K 0.13 M 0.12 Q 0.1 V 0.05 I 0.01 HN Overlap>> 1.R15 1.R15 C Shift Assignments>> C :: 180.900(D) CA :: 58.226(D) CB :: 31.127(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 :: 7.947(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 :: 119.339(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.31 E 0.29 Y 0.28 M 0.04 V 0.02 K 0.02 C Shift Assignments>> C :: 180.080(D) CA :: 59.472(D) CB :: 36.905(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 :: 8.144(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 :: 119.963(D) Ave N Shift Values>> N :: 120.52(4.2) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 178.490(D) CA :: 60.115(D) CB :: 62.185(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.253(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 :: 114.942(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.56 K 0.4 I 0.02 C Shift Assignments>> C :: 180.175(D) CA :: 56.170(D) CB :: 40.813(D) CD2 :: 24.664(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 :: 7.922(D) HD21 :: 0.966(D) HD22 :: 0.966(D) HD23 :: 0.966(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 :: 123.402(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 Q 0.17 K 0.16 E 0.13 H 0.12 I 0.12 L 0.07 M 0.01 C Shift Assignments>> C :: 182.185(D) CA :: 58.169(D) CB :: 28.050(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 :: 8.147(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 :: 120.078(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 Q 0.19 E 0.18 H 0.16 R 0.13 I 0.04 M 0.03 L 0.01 HN Overlap>> 1.K10 1.K10 1.E96 1.E96 C Shift Assignments>> C :: 181.197(D) CA :: 57.416(D) CB :: 29.017(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 :: 7.997(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 :: 119.430(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.L16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 K 0.43 I 0.04 R 0.01 C Shift Assignments>> C :: 180.046(D) CA :: 56.520(D) CB :: 40.863(D) CD2 :: 25.157(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 :: 7.861(D) HD21 :: 0.840(D) HD22 :: 0.840(D) HD23 :: 0.840(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 :: 120.187(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 E 0.17 Q 0.16 I 0.15 H 0.13 R 0.11 M 0.02 L 0.01 V 0.01 C Shift Assignments>> C :: 180.947(D) CA :: 58.965(D) CB :: 28.729(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 :: 8.322(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 :: 118.394(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.E18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 Q 0.18 E 0.16 H 0.14 R 0.12 I 0.09 L 0.03 M 0.02 C Shift Assignments>> C :: 181.292(D) CA :: 58.104(D) CB :: 28.524(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 :: 7.764(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 :: 120.369(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.K89 1.K89 C Shift Assignments>> C :: 180.165(D) CA :: 63.476(D) CB :: 37.192(D) CD1 :: 14.076(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 :: 7.974(D) HD11 :: 0.806(D) HD12 :: 0.806(D) HD13 :: 0.806(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 :: 120.696(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.56 K 0.33 I 0.08 C Shift Assignments>> CA :: 56.525(D) CB :: 40.503(D) CD2 :: 25.408(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 :: 8.401(D) HD21 :: 0.926(D) HD22 :: 0.926(D) HD23 :: 0.926(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 :: 121.189(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> K 0.19 Q 0.18 E 0.15 R 0.14 H 0.13 I 0.1 L 0.04 M 0.02 C Shift Assignments>> C :: 181.876(D) CA :: 58.110(D) CB :: 28.334(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) 1.R22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.19 Q 0.18 H 0.17 K 0.17 R 0.15 M 0.05 I 0.03 C Shift Assignments>> C :: 181.074(D) CA :: 57.409(D) CB :: 29.504(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 :: 7.546(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 :: 117.867(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.L23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.48 K 0.37 I 0.07 R 0.06 C Shift Assignments>> C :: 177.772(D) CA :: 56.038(D) CB :: 40.962(D) CD2 :: 26.174(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 :: 8.322(D) HD21 :: 0.853(D) HD22 :: 0.853(D) HD23 :: 0.853(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 :: 121.625(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 Q 0.2 E 0.17 H 0.16 R 0.12 I 0.04 M 0.03 L 0.03 C Shift Assignments>> C :: 180.217(D) CA :: 57.306(D) CB :: 28.790(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 :: 8.145(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 :: 114.587(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 H 0.19 E 0.18 R 0.16 K 0.16 M 0.06 I 0.01 C Shift Assignments>> C :: 177.699(D) CA :: 56.477(D) CB :: 29.610(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 :: 7.376(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 :: 116.639(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.79 D 0.14 L 0.02 Y 0.02 C Shift Assignments>> CA :: 50.118(D) CB :: 38.832(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 :: 7.661(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 :: 114.096(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.44 V 0.21 P 0.13 E 0.05 R 0.04 H 0.04 K 0.03 Q 0.02 C Shift Assignments>> C :: 175.956(D) CA :: 62.245(D) CB :: 29.685(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) 1.S28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.977(D) CA :: 55.464(D) CB :: 65.006(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.357(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 :: 113.251(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.18 E 0.18 I 0.17 Q 0.14 H 0.13 R 0.12 M 0.02 V 0.02 C Shift Assignments>> C :: 179.215(D) CA :: 59.393(D) CB :: 29.066(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 :: 9.102(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 :: 122.802(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 K 0.16 H 0.16 E 0.16 M 0.15 Q 0.08 V 0.05 C Shift Assignments>> C :: 181.206(D) CA :: 58.016(D) CB :: 31.496(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 :: 8.373(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 :: 117.399(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.2 K 0.2 H 0.17 E 0.17 R 0.14 M 0.04 I 0.02 L 0.01 HN Overlap>> 1.Q45 1.Q59 1.Q45 1.Q59 C Shift Assignments>> C :: 180.471(D) CA :: 56.819(D) CB :: 29.160(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 :: 7.664(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 :: 117.963(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.716(D) CA :: 64.633(D) CB :: 36.881(D) CD1 :: 13.170(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 :: 8.364(D) HD11 :: 0.805(D) HD12 :: 0.805(D) HD13 :: 0.805(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 :: 122.152(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.6 P 0.21 I 0.17 HN Overlap>> 1.V61 1.V61 C Shift Assignments>> C :: 178.935(D) CA :: 66.453(D) CB :: 30.471(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 :: 8.207(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 :: 119.850(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 Q 0.19 E 0.16 H 0.14 R 0.12 I 0.09 L 0.03 M 0.02 HN Overlap>> 1.R93 1.R93 C Shift Assignments>> C :: 181.793(D) CA :: 57.999(D) CB :: 28.523(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 :: 7.989(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 :: 118.815(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.53 A 0.45 I 0.01 C Shift Assignments>> CA :: 54.020(D) CB :: 17.162(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.203(D) HB1 :: 1.491(D) HB2 :: 1.491(D) HB3 :: 1.491(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.142(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> C :: 178.903(D) CA :: 63.989(D) CB :: 35.864(D) CD1 :: 13.033(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>> HD11 :: 0.717(D) HD12 :: 0.717(D) HD13 :: 0.717(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) 1.R37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 Q 0.17 E 0.16 I 0.15 H 0.13 R 0.1 L 0.03 M 0.02 C Shift Assignments>> C :: 179.178(D) CA :: 58.709(D) CB :: 28.456(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 :: 8.673(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 :: 120.116(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.A38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.62 M 0.36 C Shift Assignments>> C :: 184.089(D) CA :: 53.450(D) CB :: 17.730(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.913(D) HB1 :: 1.512(D) HB2 :: 1.512(D) HB3 :: 1.512(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.501(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.022(D) CA :: 64.576(D) CB :: 37.139(D) CD1 :: 14.245(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 :: 8.598(D) HD11 :: 0.831(D) HD12 :: 0.831(D) HD13 :: 0.831(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 :: 122.237(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.57 I 0.26 P 0.16 C Shift Assignments>> C :: 179.043(D) CA :: 66.607(D) CB :: 30.194(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 :: 8.480(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 :: 120.663(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 Q 0.19 E 0.15 R 0.14 H 0.14 I 0.08 L 0.05 M 0.02 C Shift Assignments>> C :: 181.731(D) CA :: 57.828(D) CB :: 28.320(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 :: 8.202(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 :: 117.636(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 Y 0.26 N 0.18 L 0.18 I 0.03 K 0.01 HN Overlap>> 1.D90 1.D90 C Shift Assignments>> C :: 178.001(D) CA :: 55.660(D) CB :: 39.810(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 :: 8.093(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 :: 120.436(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.4 M 0.21 Y 0.1 K 0.08 N 0.07 Q 0.06 I 0.02 H 0.01 C Shift Assignments>> C :: 179.364(D) CA :: 55.729(D) CB :: 36.028(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 :: 9.505(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 :: 122.502(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.54 A 0.43 I 0.01 HN Overlap>> 1.M4 1.M4 C Shift Assignments>> C :: 183.377(D) CA :: 54.181(D) CB :: 17.236(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.590(D) HB1 :: 1.581(D) HB2 :: 1.581(D) HB3 :: 1.581(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.693(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.22 Q 0.18 K 0.14 L 0.12 H 0.12 E 0.11 I 0.06 M 0.01 HN Overlap>> 1.Q31 1.Q31 1.Q59 1.Q59 C Shift Assignments>> C :: 181.803(D) CA :: 57.118(D) CB :: 27.823(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 :: 7.648(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 :: 118.037(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> CA :: 64.642(D) CB :: 36.911(D) CD1 :: 12.962(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 :: 8.549(D) HD11 :: 0.780(D) HD12 :: 0.780(D) HD13 :: 0.780(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 :: 123.524(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V47 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.59 K 0.31 V 0.04 I 0.02 T 0.01 C Shift Assignments>> C :: 182.125(S) CG2 :: 24.142(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>> HG21 :: 1.114(D) HG22 :: 1.114(D) HG23 :: 1.114(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.E48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.2 Q 0.18 K 0.17 H 0.1 E 0.09 R 0.09 P 0.07 L 0.04 M 0.01 HN Overlap>> 1.E55 1.E55 C Shift Assignments>> C :: 180.832(D) CB :: 28.376(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 :: 8.057(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 :: 119.714(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.49 A 0.49 I 0.01 C Shift Assignments>> C :: 182.684(D) CA :: 53.678(D) CB :: 17.073(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.060(D) HB1 :: 1.578(D) HB2 :: 1.578(D) HB3 :: 1.578(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.922(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.464(D) CA :: 63.734(D) CB :: 36.399(D) CD1 :: 13.844(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 :: 8.488(D) HD11 :: 0.773(D) HD12 :: 0.773(D) HD13 :: 0.773(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 :: 118.501(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 Q 0.17 E 0.16 I 0.15 H 0.13 R 0.1 L 0.03 M 0.02 C Shift Assignments>> C :: 180.557(D) CA :: 58.731(D) CB :: 28.511(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 :: 8.478(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 :: 119.763(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.A52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.53 M 0.45 I 0.01 C Shift Assignments>> C :: 183.388(D) CA :: 53.653(D) CB :: 17.341(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.872(D) HB1 :: 1.566(D) HB2 :: 1.566(D) HB3 :: 1.566(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.986(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 179.574(D) CA :: 63.971(D) CB :: 37.277(D) CD1 :: 14.191(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 :: 8.252(D) HD11 :: 0.823(D) HD12 :: 0.823(D) HD13 :: 0.823(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 :: 120.582(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 180.723(D) CA :: 65.943(D) CB :: 30.838(D) CG2 :: 22.959(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 :: 8.651(D) HG21 :: 1.087(D) HG22 :: 1.087(D) HG23 :: 1.087(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 :: 121.159(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 Q 0.19 E 0.16 H 0.14 R 0.12 I 0.09 L 0.04 M 0.02 HN Overlap>> 1.E48 1.E48 C Shift Assignments>> C :: 181.568(D) CA :: 58.001(D) CB :: 28.462(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 :: 8.000(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 :: 119.699(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.36 Y 0.25 D 0.21 L 0.08 I 0.03 E 0.02 M 0.01 HN Overlap>> 1.M84 1.M84 C Shift Assignments>> C :: 178.774(D) CA :: 55.192(D) CB :: 38.714(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 :: 8.258(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 :: 119.689(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.35 Y 0.22 E 0.18 M 0.07 D 0.07 I 0.03 L 0.02 K 0.01 C Shift Assignments>> C :: 178.302(D) CA :: 55.151(D) CB :: 37.528(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 :: 9.075(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 :: 120.193(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.56 A 0.41 I 0.01 C Shift Assignments>> C :: 183.165(D) CA :: 53.994(D) CB :: 16.901(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.194(D) HB1 :: 1.578(D) HB2 :: 1.578(D) HB3 :: 1.578(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.475(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 R 0.18 K 0.17 H 0.13 E 0.13 L 0.09 I 0.05 M 0.02 HN Overlap>> 1.Q31 1.Q45 1.Q31 1.Q45 C Shift Assignments>> C :: 180.812(D) CA :: 57.099(D) CB :: 28.119(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 :: 7.728(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 :: 117.980(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 179.247(D) CA :: 64.209(D) CB :: 36.633(D) CD1 :: 12.773(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 :: 8.339(D) HD11 :: 0.790(D) HD12 :: 0.790(D) HD13 :: 0.790(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 :: 122.495(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.96 P 0.03 HN Overlap>> 1.V33 1.V33 C Shift Assignments>> C :: 179.386(D) CA :: 66.048(D) CB :: 30.716(D) CG2 :: 23.916(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 :: 8.255(D) HG21 :: 1.073(D) HG22 :: 1.073(D) HG23 :: 1.073(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 :: 119.853(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.2 K 0.19 E 0.15 R 0.14 H 0.14 I 0.06 L 0.06 M 0.02 C Shift Assignments>> C :: 180.991(D) CA :: 57.407(D) CB :: 28.340(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 :: 7.677(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 :: 118.810(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.35 Y 0.25 D 0.22 L 0.09 I 0.02 E 0.02 M 0.01 C Shift Assignments>> C :: 177.781(D) CA :: 55.169(D) CB :: 38.805(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 :: 8.289(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 :: 121.020(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.3 Y 0.24 E 0.21 M 0.08 D 0.06 I 0.03 L 0.02 K 0.01 C Shift Assignments>> CA :: 55.377(D) CB :: 37.461(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 :: 8.814(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 :: 119.918(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> K 0.19 Q 0.17 E 0.16 I 0.15 H 0.13 R 0.09 L 0.04 M 0.01 C Shift Assignments>> C :: 179.716(D) CA :: 58.643(D) CB :: 28.345(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) 1.A66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.53 M 0.45 I 0.01 C Shift Assignments>> C :: 183.086(D) CA :: 53.692(D) CB :: 17.392(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.840(D) HB1 :: 1.535(D) HB2 :: 1.535(D) HB3 :: 1.535(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.158(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> CA :: 64.389(D) CB :: 37.099(D) CD1 :: 13.211(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 :: 8.430(D) HD11 :: 0.793(D) HD12 :: 0.793(D) HD13 :: 0.793(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 :: 120.878(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.91 M 0.07 C Shift Assignments>> C :: 179.431(D) CD1 :: 14.102(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>> HD11 :: 0.789(D) HD12 :: 0.789(D) HD13 :: 0.789(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) 1.E69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 Q 0.18 E 0.15 R 0.14 H 0.13 I 0.1 L 0.04 M 0.02 HN Overlap>> 1.L88 1.L88 C Shift Assignments>> C :: 182.225(D) CA :: 58.102(D) CB :: 28.366(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 :: 8.102(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 :: 119.357(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.61 M 0.38 C Shift Assignments>> C :: 182.620(D) CA :: 53.554(D) CB :: 17.722(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.185(D) HB1 :: 1.594(D) HB2 :: 1.594(D) HB3 :: 1.594(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.616(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.69 K 0.28 A 0.01 C Shift Assignments>> C :: 182.424(D) CA :: 56.345(D) CB :: 41.104(D) CD2 :: 23.157(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 :: 8.523(D) HD21 :: 0.904(D) HD22 :: 0.904(D) HD23 :: 0.904(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 :: 119.182(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 Q 0.19 E 0.17 H 0.15 R 0.11 I 0.07 L 0.03 M 0.02 C Shift Assignments>> C :: 180.962(D) CA :: 57.757(D) CB :: 28.667(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 :: 8.567(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 :: 120.371(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.69 M 0.3 C Shift Assignments>> C :: 181.757(D) CA :: 52.963(D) CB :: 17.706(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.740(D) HB1 :: 1.577(D) HB2 :: 1.577(D) HB3 :: 1.577(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.194(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.015(D) CA :: 61.263(D) CB :: 38.077(D) CD1 :: 13.997(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 :: 7.670(D) HD11 :: 0.799(D) HD12 :: 0.799(D) HD13 :: 0.799(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 :: 114.544(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.34 L 0.31 R 0.25 D 0.04 Y 0.02 C Shift Assignments>> C :: 174.713(D) CA :: 44.124(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.106(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.127(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.37 L 0.33 G 0.17 D 0.05 Y 0.03 K 0.01 C Shift Assignments>> C :: 173.483(D) CA :: 43.764(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.078(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.871(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.65 L 0.21 R 0.08 D 0.01 Y 0.01 C Shift Assignments>> C :: 179.764(D) CA :: 44.688(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.524(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.961(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.455(D) CA :: 59.967(D) CB :: 70.957(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 :: 7.627(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 :: 112.930(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 H 0.18 E 0.17 M 0.13 K 0.13 Q 0.11 V 0.03 C Shift Assignments>> CA :: 57.482(D) CB :: 31.104(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 :: 8.632(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 :: 122.472(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> I 0.98 M 0.01 C Shift Assignments>> CD1 :: 13.088(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>> HD11 :: 0.890(D) HD12 :: 0.890(D) HD13 :: 0.890(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) 1.L81 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.83 V 0.11 Y 0.04 C Shift Assignments>> C :: 178.871(D) CA :: 64.632(S) CB :: 36.875(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) 1.E82 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.6 P 0.23 I 0.15 C Shift Assignments>> C :: 179.066(D) CA :: 66.370(A) CB :: 30.553(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 :: 8.652(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 :: 119.696(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.19 K 0.19 R 0.15 E 0.14 H 0.14 I 0.07 L 0.06 M 0.02 C Shift Assignments>> C :: 181.503(D) CA :: 57.581(D) CB :: 28.280(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 :: 7.767(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 :: 119.053(D) Ave N Shift Values>> N :: 120.67(3.48) 1.M84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.22 K 0.21 M 0.2 P 0.12 Q 0.07 R 0.06 H 0.05 E 0.03 HN Overlap>> 1.N56 1.N56 C Shift Assignments>> C :: 180.611(D) CB :: 32.620(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) H Shift Assignments>> H :: 8.217(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.669(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 E 0.16 H 0.15 K 0.15 M 0.12 V 0.1 Q 0.08 I 0.01 HN Overlap>> 1.K92 1.K92 C Shift Assignments>> C :: 181.395(D) CA :: 58.900(D) CB :: 31.399(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 :: 8.324(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 :: 119.371(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 E 0.17 H 0.17 K 0.15 M 0.14 Q 0.09 V 0.05 I 0.01 C Shift Assignments>> C :: 180.379(D) CA :: 58.067(D) CB :: 31.296(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 :: 7.692(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 :: 120.280(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.21 Q 0.19 K 0.15 L 0.13 H 0.13 E 0.11 I 0.04 M 0.01 C Shift Assignments>> C :: 181.174(D) CA :: 56.761(D) CB :: 27.884(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 :: 7.958(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 :: 118.604(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 K 0.39 I 0.01 HN Overlap>> 1.E69 1.E69 C Shift Assignments>> C :: 180.195(D) CA :: 55.797(D) CB :: 40.886(D) CD2 :: 24.490(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 :: 8.071(D) HD21 :: 0.787(D) HD22 :: 0.787(D) HD23 :: 0.787(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 :: 119.338(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 H 0.17 E 0.16 M 0.15 K 0.15 Q 0.1 V 0.03 HN Overlap>> 1.I19 1.I19 C Shift Assignments>> C :: 180.627(D) CA :: 57.629(D) CB :: 31.311(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 :: 7.981(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 :: 120.733(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 N 0.23 Y 0.21 L 0.17 I 0.02 K 0.01 HN Overlap>> 1.N42 1.N42 C Shift Assignments>> C :: 180.312(D) CA :: 55.186(D) CB :: 39.812(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 :: 8.005(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 :: 120.377(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.51 K 0.46 R 0.01 C Shift Assignments>> C :: 180.681(D) CA :: 56.029(D) CB :: 41.430(D) CD2 :: 24.355(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 :: 8.204(D) HD21 :: 0.859(D) HD22 :: 0.859(D) HD23 :: 0.859(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 :: 122.795(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 H 0.17 E 0.16 M 0.16 K 0.15 Q 0.09 V 0.03 HN Overlap>> 1.K85 1.K85 C Shift Assignments>> C :: 179.922(D) CA :: 57.582(D) CB :: 31.394(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 :: 8.326(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 :: 119.475(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.2 K 0.2 H 0.17 E 0.17 R 0.14 M 0.04 I 0.02 L 0.01 HN Overlap>> 1.E34 1.E34 C Shift Assignments>> C :: 179.994(D) CA :: 56.825(D) CB :: 29.110(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 :: 7.906(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 :: 118.761(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.S94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.640(D) CA :: 59.021(D) CB :: 62.863(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.018(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 :: 115.021(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.71 K 0.22 A 0.05 C Shift Assignments>> C :: 178.858(D) CA :: 54.488(D) CB :: 41.483(D) CD2 :: 23.149(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 :: 7.880(D) HD21 :: 0.887(D) HD22 :: 0.887(D) HD23 :: 0.887(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 :: 121.402(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.21 H 0.2 K 0.18 R 0.15 E 0.15 M 0.06 L 0.01 I 0.01 HN Overlap>> 1.R15 1.R15 C Shift Assignments>> C :: 177.217(D) CA :: 55.461(D) CB :: 29.346(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 :: 7.891(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 :: 119.446(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.22 Q 0.2 R 0.18 E 0.14 K 0.14 M 0.09 C Shift Assignments>> C :: 176.318(D) CA :: 54.800(D) CB :: 29.772(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 :: 8.142(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 :: 120.791(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.G98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.73 L 0.18 R 0.05 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.852(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.993(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.600(D) Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 2 #Clerical: 93 #Suspicious: 1 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 93 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 98 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 285 #Unknown: 0 #Suspicious: 2 #Anomalous: 1 H Shift Results: #Consistent: 0 #Duplicate: 186 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 87 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H3 C = 174.334(D), Expected = 175.25, Std = 1.9700, ChiSquare = 6.4195e-01 1.M4 C = 176.415(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.1047e-01 1.M4 CA = 54.375(D), Expected = 56.11, Std = 2.2300, ChiSquare = 4.3655e-01 1.M4 CB = 32.033(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.6921e-01 1.M4 H = 8.629(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.3855e-01 1.M4 N = 121.631(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.6599e-01 1.G5 C = 175.531(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.7696e-01 1.G5 CA = 44.278(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.2371e-01 1.G5 H = 8.533(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.5481e-01 1.G5 N = 109.199(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.0313e-01 1.T6 C = 177.027(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.5764e-01 1.T6 CA = 62.220(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.0000e+00 1.T6 CB = 68.461(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.3626e-01 1.T6 H = 8.354(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.5411e-01 1.T6 N = 112.244(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.0373e-01 1.E7 C = 179.519(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.7432e-01 1.E7 CA = 57.698(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.5648e-01 1.E7 CB = 28.302(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.2070e-01 1.E7 H = 8.795(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.3062e-01 1.E7 N = 123.194(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.6828e-01 1.D8 C = 180.977(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.9116e-03 1.D8 CA = 55.499(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.9025e-01 1.D8 CB = 39.891(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.4153e-01 1.D8 H = 8.136(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.6418e-01 1.D8 N = 119.507(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.6714e-01 1.L9 C = 180.612(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.7356e-02 1.L9 CA = 56.437(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.0130e-01 1.L9 CB = 41.027(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.9496e-01 1.L9 CD2 = 24.577(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.5656e-01 1.L9 H = 7.980(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.0052e-01 1.L9 HD21 = 0.842(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9934e-01 1.L9 HD22 = 0.842(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9934e-01 1.L9 HD23 = 0.842(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.9934e-01 1.L9 N = 121.203(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.6622e-01 1.K10 C = 180.900(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.3172e-02 1.K10 CA = 58.226(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.6191e-01 1.K10 CB = 31.127(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.5017e-01 1.K10 H = 7.947(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8548e-01 1.K10 N = 119.339(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4994e-01 1.Y11 C = 180.080(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.8685e-02 1.Y11 CA = 59.472(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.9288e-01 1.Y11 CB = 36.905(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.6354e-01 1.Y11 H = 8.144(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.0948e-01 1.Y11 N = 119.963(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.9449e-01 1.S12 C = 178.490(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.4449e-02 1.S12 CA = 60.115(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.0037e-01 1.S12 CB = 62.185(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.7518e-01 1.S12 H = 8.253(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6350e-01 1.S12 N = 114.942(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.0386e-01 1.L13 C = 180.175(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.0771e-01 1.L13 CA = 56.170(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.9624e-01 1.L13 CB = 40.813(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.2587e-01 1.L13 CD2 = 24.664(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.1797e-01 1.L13 H = 7.922(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.3561e-01 1.L13 HD21 = 0.966(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1576e-01 1.L13 HD22 = 0.966(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1576e-01 1.L13 HD23 = 0.966(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.1576e-01 1.L13 N = 123.402(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.9256e-01 1.E14 C = 182.185(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.4177e-03 1.E14 CA = 58.169(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.8458e-01 1.E14 CB = 28.050(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.5448e-01 1.E14 H = 8.147(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.5643e-01 1.E14 N = 120.078(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.6492e-01 1.R15 C = 181.197(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.8367e-02 1.R15 CA = 57.416(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.7974e-01 1.R15 CB = 29.017(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.5774e-01 1.R15 H = 7.997(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.9036e-01 1.R15 N = 119.430(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.0968e-01 1.L16 C = 180.046(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.2273e-01 1.L16 CA = 56.520(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.7263e-01 1.L16 CB = 40.863(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.4149e-01 1.L16 CD2 = 25.157(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.1493e-01 1.L16 H = 7.861(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7024e-01 1.L16 HD21 = 0.840(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.0446e-01 1.L16 HD22 = 0.840(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.0446e-01 1.L16 HD23 = 0.840(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.0446e-01 1.L16 N = 120.187(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.6794e-01 1.R17 C = 180.947(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.5419e-02 1.R17 CA = 58.965(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.4200e-01 1.R17 CB = 28.729(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.8146e-01 1.R17 H = 8.322(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.9307e-01 1.R17 N = 118.394(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.1324e-01 1.E18 C = 181.292(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.3348e-02 1.E18 CA = 58.104(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.0757e-01 1.E18 CB = 28.524(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.8761e-01 1.E18 H = 7.764(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.3740e-01 1.E18 N = 120.369(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3107e-01 1.I19 C = 180.165(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.4615e-02 1.I19 CA = 63.476(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.8626e-01 1.I19 CB = 37.192(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.7654e-01 1.I19 CD1 = 14.076(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.9888e-01 1.I19 H = 7.974(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5271e-01 1.I19 HD11 = 0.806(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6394e-01 1.I19 HD12 = 0.806(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6394e-01 1.I19 HD13 = 0.806(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6394e-01 1.I19 N = 120.696(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5833e-01 1.L20 CA = 56.525(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.7092e-01 1.L20 CB = 40.503(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.3647e-01 1.L20 CD2 = 25.408(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.2439e-01 1.L20 H = 8.401(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.9249e-01 1.L20 HD21 = 0.926(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9913e-01 1.L20 HD22 = 0.926(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9913e-01 1.L20 HD23 = 0.926(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.9913e-01 1.L20 N = 121.189(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.6340e-01 1.E21 C = 181.876(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.0253e-02 1.E21 CA = 58.110(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.0544e-01 1.E21 CB = 28.334(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.2985e-01 1.R22 C = 181.074(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.1588e-02 1.R22 CA = 57.409(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.8207e-01 1.R22 CB = 29.504(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.1340e-01 1.R22 H = 7.546(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.5524e-01 1.R22 N = 117.867(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.2544e-01 1.L23 C = 177.772(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.9288e-01 1.L23 CA = 56.038(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.4442e-01 1.L23 CB = 40.962(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.7336e-01 1.L23 CD2 = 26.174(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.1151e-01 1.L23 H = 8.322(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8744e-01 1.L23 HD21 = 0.853(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7146e-01 1.L23 HD22 = 0.853(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7146e-01 1.L23 HD23 = 0.853(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7146e-01 1.L23 N = 121.625(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.5195e-01 1.E24 C = 180.217(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.6087e-02 1.E24 CA = 57.306(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.9466e-01 1.E24 CB = 28.790(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.7814e-01 1.E24 H = 8.145(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.5386e-01 1.E24 N = 114.587(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.0466e-02 1.E25 C = 177.699(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.7074e-01 1.E25 CA = 56.477(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.8669e-01 1.E25 CB = 29.610(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.1610e-01 1.E25 H = 7.376(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.0589e-01 1.E25 N = 116.639(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.4673e-01 1.N26 CA = 50.118(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.8727e-02 1.N26 CB = 38.832(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.3304e-01 1.N26 H = 7.661(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.8113e-01 1.N26 N = 114.096(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.3033e-01 1.P27 C = 175.956(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.9901e-01 1.P27 CA = 62.245(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.7534e-01 1.P27 CB = 29.685(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.6544e-02 1.S28 C = 173.977(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.0853e-01 1.S28 CA = 55.464(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.1573e-01 1.S28 CB = 65.006(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.1515e-01 1.S28 H = 7.357(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.1772e-01 1.S28 N = 113.251(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.8951e-01 1.E29 C = 179.215(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.2914e-01 1.E29 CA = 59.393(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.2126e-01 1.E29 CB = 29.066(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8312e-01 1.E29 H = 9.102(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.9071e-01 1.E29 N = 122.802(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.4011e-01 1.K30 C = 181.206(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.2430e-02 1.K30 CA = 58.016(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.2800e-01 1.K30 CB = 31.496(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.6725e-01 1.K30 H = 8.373(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.6037e-01 1.K30 N = 117.399(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.3283e-01 1.Q31 C = 180.471(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.2855e-02 1.Q31 CA = 56.819(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.0737e-01 1.Q31 CB = 29.160(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.8685e-01 1.Q31 H = 7.664(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.4600e-01 1.Q31 N = 117.963(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.9246e-01 1.I32 C = 178.716(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.3551e-01 1.I32 CA = 64.633(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.5933e-01 1.I32 CB = 36.881(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.8658e-01 1.I32 CD1 = 13.170(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.7628e-01 1.I32 H = 8.364(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.0169e-01 1.I32 HD11 = 0.805(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6644e-01 1.I32 HD12 = 0.805(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6644e-01 1.I32 HD13 = 0.805(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.6644e-01 1.I32 N = 122.152(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.7156e-01 1.V33 C = 178.935(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.1031e-02 1.V33 CA = 66.453(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.6585e-01 1.V33 CB = 30.471(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.0694e-01 1.V33 H = 8.207(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.0141e-01 1.V33 N = 119.850(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.7630e-01 1.E34 C = 181.793(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.1582e-02 1.E34 CA = 57.999(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.4527e-01 1.E34 CB = 28.523(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.8729e-01 1.E34 H = 7.989(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.6329e-01 1.E34 N = 118.815(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.9400e-01 1.A35 CA = 54.020(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.5672e-01 1.A35 CB = 17.162(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.1257e-01 1.A35 H = 8.203(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.9601e-01 1.A35 HB1 = 1.491(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.8761e-01 1.A35 HB2 = 1.491(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.8761e-01 1.A35 HB3 = 1.491(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.8761e-01 1.A35 N = 122.142(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.5858e-01 1.I36 C = 178.903(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.1181e-01 1.I36 CA = 63.989(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.7471e-01 1.I36 CB = 35.864(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.7090e-01 1.I36 CD1 = 13.033(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.1209e-01 1.I36 HD11 = 0.717(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9848e-01 1.I36 HD12 = 0.717(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9848e-01 1.I36 HD13 = 0.717(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9848e-01 1.R37 C = 179.178(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.7271e-01 1.R37 CA = 58.709(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.0125e-01 1.R37 CB = 28.456(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.2011e-01 1.R37 H = 8.673(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.7781e-01 1.R37 N = 120.116(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.5255e-01 1.A38 C = 184.089(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.8754e-03 1.A38 CA = 53.450(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.7559e-01 1.A38 CB = 17.730(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.8427e-01 1.A38 H = 7.913(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.3241e-01 1.A38 HB1 = 1.512(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.3323e-01 1.A38 HB2 = 1.512(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.3323e-01 1.A38 HB3 = 1.512(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.3323e-01 1.A38 N = 120.501(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.4076e-01 1.I39 C = 178.022(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.5795e-01 1.I39 CA = 64.576(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.6842e-01 1.I39 CB = 37.139(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.6044e-01 1.I39 CD1 = 14.245(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.2553e-01 1.I39 H = 8.598(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.4004e-01 1.I39 HD11 = 0.831(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.0258e-01 1.I39 HD12 = 0.831(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.0258e-01 1.I39 HD13 = 0.831(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.0258e-01 1.I39 N = 122.237(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5594e-01 1.V40 C = 179.043(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.1612e-02 1.V40 CA = 66.607(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.5001e-01 1.V40 CB = 30.194(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.5655e-01 1.V40 H = 8.480(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.7673e-01 1.V40 N = 120.663(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.1632e-01 1.E41 C = 181.731(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.2673e-02 1.E41 CA = 57.828(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.0796e-01 1.E41 CB = 28.320(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.2583e-01 1.E41 H = 8.202(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.2825e-01 1.E41 N = 117.636(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.8330e-01 1.N42 C = 178.001(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.2708e-01 1.N42 CA = 55.660(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.5946e-01 1.N42 CB = 39.810(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.0751e-01 1.N42 H = 8.093(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.9501e-01 1.N42 N = 120.436(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.0863e-01 1.N43 C = 179.364(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.2187e-02 1.N43 CA = 55.729(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.4428e-01 1.N43 CB = 36.028(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.1522e-01 1.N43 H = 9.505(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.4428e-02 1.N43 N = 122.502(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.7543e-01 1.A44 C = 183.377(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.1335e-03 1.A44 CA = 54.181(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.9906e-01 1.A44 CB = 17.236(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.3235e-01 1.A44 H = 8.590(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.1569e-01 1.A44 HB1 = 1.581(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7429e-01 1.A44 HB2 = 1.581(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7429e-01 1.A44 HB3 = 1.581(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.7429e-01 1.A44 N = 121.693(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.6416e-01 1.Q45 C = 181.803(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.8486e-03 1.Q45 CA = 57.118(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.9789e-01 1.Q45 CB = 27.823(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.5259e-01 1.Q45 H = 7.648(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.3230e-01 1.Q45 N = 118.037(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.0675e-01 1.I46 CA = 64.642(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.5791e-01 1.I46 CB = 36.911(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.9478e-01 1.I46 CD1 = 12.962(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.7929e-01 1.I46 H = 8.549(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9241e-01 1.I46 HD11 = 0.780(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3022e-01 1.I46 HD12 = 0.780(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3022e-01 1.I46 HD13 = 0.780(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.3022e-01 1.I46 N = 123.524(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.2963e-01 1.V47 C = 182.125(S), Expected = 175.62, Std = 1.9000, ChiSquare = 6.1778e-04 1.V47 CG2 = 24.142(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.4684e-02 1.V47 HG21 = 1.114(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6211e-01 1.V47 HG22 = 1.114(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6211e-01 1.V47 HG23 = 1.114(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6211e-01 1.E48 C = 180.832(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.2174e-02 1.E48 CB = 28.376(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.4211e-01 1.E48 H = 8.057(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.4357e-01 1.E48 N = 119.714(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.8354e-01 1.A49 C = 182.684(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.0280e-02 1.A49 CA = 53.678(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.8584e-01 1.A49 CB = 17.073(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.8984e-01 1.A49 H = 8.060(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.1550e-01 1.A49 HB1 = 1.578(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8053e-01 1.A49 HB2 = 1.578(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8053e-01 1.A49 HB3 = 1.578(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8053e-01 1.A49 N = 122.922(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.3067e-01 1.I50 C = 178.464(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.7337e-01 1.I50 CA = 63.734(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.2805e-01 1.I50 CB = 36.399(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.6940e-01 1.I50 CD1 = 13.844(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.0421e-01 1.I50 H = 8.488(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.5969e-01 1.I50 HD11 = 0.773(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4845e-01 1.I50 HD12 = 0.773(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4845e-01 1.I50 HD13 = 0.773(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4845e-01 1.I50 N = 118.501(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.8934e-01 1.R51 C = 180.557(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.1067e-02 1.R51 CA = 58.731(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.9593e-01 1.R51 CB = 28.511(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.3163e-01 1.R51 H = 8.478(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.9642e-01 1.R51 N = 119.763(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.7810e-01 1.A52 C = 183.388(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.0101e-03 1.A52 CA = 53.653(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.9556e-01 1.A52 CB = 17.341(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.6176e-01 1.A52 H = 7.872(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.8461e-01 1.A52 HB1 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A52 HB2 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A52 HB3 = 1.566(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.0610e-01 1.A52 N = 120.986(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.2615e-01 1.I53 C = 179.574(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.2430e-02 1.I53 CA = 63.971(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.7833e-01 1.I53 CB = 37.277(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.0298e-01 1.I53 CD1 = 14.191(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.4861e-01 1.I53 H = 8.252(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.6716e-01 1.I53 HD11 = 0.823(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2194e-01 1.I53 HD12 = 0.823(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2194e-01 1.I53 HD13 = 0.823(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2194e-01 1.I53 N = 120.582(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.3746e-01 1.V54 C = 180.723(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.2359e-03 1.V54 CA = 65.943(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.2730e-01 1.V54 CB = 30.838(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.9052e-01 1.V54 CG2 = 22.959(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.7611e-01 1.V54 H = 8.651(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.9002e-01 1.V54 HG21 = 1.087(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0536e-01 1.V54 HG22 = 1.087(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0536e-01 1.V54 HG23 = 1.087(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.0536e-01 1.V54 N = 121.159(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.9666e-01 1.E55 C = 181.568(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.5986e-02 1.E55 CA = 58.001(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.4455e-01 1.E55 CB = 28.462(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.6812e-01 1.E55 H = 8.000(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.7594e-01 1.E55 N = 119.699(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.8023e-01 1.N56 C = 178.774(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.0284e-02 1.N56 CA = 55.192(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.7955e-01 1.N56 CB = 38.714(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.8867e-01 1.N56 H = 8.258(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.9644e-01 1.N56 N = 119.689(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.5061e-01 1.N57 C = 178.302(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.0293e-02 1.N57 CA = 55.151(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.9149e-01 1.N57 CB = 37.528(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.9172e-01 1.N57 H = 9.075(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.4334e-01 1.N57 N = 120.193(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.5398e-01 1.A58 C = 183.165(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.0867e-02 1.A58 CA = 53.994(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.6624e-01 1.A58 CB = 16.901(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.4913e-01 1.A58 H = 8.194(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.9202e-01 1.A58 HB1 = 1.578(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8053e-01 1.A58 HB2 = 1.578(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8053e-01 1.A58 HB3 = 1.578(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8053e-01 1.A58 N = 121.475(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2006e-01 1.Q59 C = 180.812(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.0959e-02 1.Q59 CA = 57.099(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.0476e-01 1.Q59 CB = 28.119(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.5622e-01 1.Q59 H = 7.728(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.0434e-01 1.Q59 N = 117.980(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.9573e-01 1.I60 C = 179.247(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.6849e-02 1.I60 CA = 64.209(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.3216e-01 1.I60 CB = 36.633(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.2285e-01 1.I60 CD1 = 12.773(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.9401e-01 1.I60 H = 8.339(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.3086e-01 1.I60 HD11 = 0.790(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0446e-01 1.I60 HD12 = 0.790(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0446e-01 1.I60 HD13 = 0.790(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0446e-01 1.I60 N = 122.495(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.0892e-01 1.V61 C = 179.386(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.7468e-02 1.V61 CA = 66.048(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.1348e-01 1.V61 CB = 30.716(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.6053e-01 1.V61 CG2 = 23.916(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.8650e-02 1.V61 H = 8.255(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5834e-01 1.V61 HG21 = 1.073(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2956e-01 1.V61 HG22 = 1.073(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2956e-01 1.V61 HG23 = 1.073(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.2956e-01 1.V61 N = 119.853(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.7681e-01 1.E62 C = 180.991(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.4572e-02 1.E62 CA = 57.407(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6680e-01 1.E62 CB = 28.340(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.3158e-01 1.E62 H = 7.677(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.6839e-01 1.E62 N = 118.810(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.9301e-01 1.N63 C = 177.781(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.6068e-01 1.N63 CA = 55.169(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.8622e-01 1.N63 CB = 38.805(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.4575e-01 1.N63 H = 8.289(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.3548e-01 1.N63 N = 121.020(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.0403e-01 1.N64 CA = 55.377(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.2851e-01 1.N64 CB = 37.461(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.6709e-01 1.N64 H = 8.814(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.5182e-01 1.N64 N = 119.918(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.0633e-01 1.R65 C = 179.716(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.0340e-01 1.R65 CA = 58.643(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.1747e-01 1.R65 CB = 28.345(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.9813e-01 1.A66 C = 183.086(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.2078e-02 1.A66 CA = 53.692(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.8041e-01 1.A66 CB = 17.392(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.7661e-01 1.A66 H = 7.840(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.4851e-01 1.A66 HB1 = 1.535(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.7675e-01 1.A66 HB2 = 1.535(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.7675e-01 1.A66 HB3 = 1.535(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.7675e-01 1.A66 N = 122.158(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.6202e-01 1.I67 CA = 64.389(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.9976e-01 1.I67 CB = 37.099(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.4850e-01 1.I67 CD1 = 13.211(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.9567e-01 1.I67 H = 8.430(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.2541e-01 1.I67 HD11 = 0.793(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9679e-01 1.I67 HD12 = 0.793(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9679e-01 1.I67 HD13 = 0.793(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9679e-01 1.I67 N = 120.878(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.9184e-01 1.I68 C = 179.431(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.2167e-02 1.I68 CD1 = 14.102(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.8739e-01 1.I68 HD11 = 0.789(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0702e-01 1.I68 HD12 = 0.789(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0702e-01 1.I68 HD13 = 0.789(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0702e-01 1.E69 C = 182.225(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.0298e-03 1.E69 CA = 58.102(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.0828e-01 1.E69 CB = 28.366(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.3917e-01 1.E69 H = 8.102(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.9917e-01 1.E69 N = 119.357(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.0595e-01 1.A70 C = 182.620(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.1959e-02 1.A70 CA = 53.554(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3438e-01 1.A70 CB = 17.722(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.8154e-01 1.A70 H = 8.185(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8006e-01 1.A70 HB1 = 1.594(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4801e-01 1.A70 HB2 = 1.594(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4801e-01 1.A70 HB3 = 1.594(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.4801e-01 1.A70 N = 123.616(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.1317e-01 1.L71 C = 182.424(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.0613e-03 1.L71 CA = 56.345(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.3357e-01 1.L71 CB = 41.104(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.2120e-01 1.L71 CD2 = 23.157(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.9938e-01 1.L71 H = 8.523(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5216e-01 1.L71 HD21 = 0.904(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4851e-01 1.L71 HD22 = 0.904(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4851e-01 1.L71 HD23 = 0.904(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.4851e-01 1.L71 N = 119.182(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.9229e-01 1.E72 C = 180.962(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.5864e-02 1.E72 CA = 57.757(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.3438e-01 1.E72 CB = 28.667(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.3491e-01 1.E72 H = 8.567(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.8791e-01 1.E72 N = 120.371(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3153e-01 1.A73 C = 181.757(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.9307e-02 1.A73 CA = 52.963(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.2877e-01 1.A73 CB = 17.706(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7611e-01 1.A73 H = 7.740(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.4328e-01 1.A73 HB1 = 1.577(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8262e-01 1.A73 HB2 = 1.577(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8262e-01 1.A73 HB3 = 1.577(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.8262e-01 1.A73 N = 121.194(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.6520e-01 1.I74 C = 178.015(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.5949e-01 1.I74 CA = 61.263(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.9698e-01 1.I74 CB = 38.077(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.8427e-01 1.I74 CD1 = 13.997(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.3422e-01 1.I74 H = 7.670(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.6969e-01 1.I74 HD11 = 0.799(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8155e-01 1.I74 HD12 = 0.799(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8155e-01 1.I74 HD13 = 0.799(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8155e-01 1.I74 N = 114.544(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.0612e-01 1.G75 C = 174.713(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.5386e-01 1.G75 CA = 44.124(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.6023e-01 1.G75 H = 8.106(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.3038e-01 1.G75 N = 107.127(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.1111e-01 1.G76 C = 173.483(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.3691e-01 1.G76 CA = 43.764(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.3658e-01 1.G76 H = 8.078(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.9824e-01 1.G76 N = 108.871(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.3643e-01 1.G77 C = 179.764(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.7179e-03 1.G77 CA = 44.688(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.2128e-01 1.G77 H = 8.524(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.6535e-01 1.G77 N = 107.961(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.5878e-01 1.T78 C = 175.455(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.0314e-01 1.T78 CA = 59.967(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.8436e-01 1.T78 CB = 70.957(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.5159e-01 1.T78 H = 7.627(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.2281e-01 1.T78 N = 112.930(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.0013e-01 1.K79 CA = 57.482(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0892e-01 1.K79 CB = 31.104(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.4354e-01 1.K79 H = 8.632(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.6133e-01 1.K79 N = 122.472(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.0603e-01 1.I80 CD1 = 13.088(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.3774e-01 1.I80 HD11 = 0.890(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.6898e-01 1.I80 HD12 = 0.890(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.6898e-01 1.I80 HD13 = 0.890(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.6898e-01 1.L81 Typing: Mistyped 1.L81 C = 178.871(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.4211e-01 1.L81 CA = 64.632(S), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3267e-05 1.L81 CB = 36.875(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.8407e-03 1.E82 Typing: Mistyped 1.E82 C = 179.066(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.6010e-01 1.E82 CA = 66.370(A), Expected = 57.32, Std = 2.0900, ChiSquare = 1.4901e-05 1.E82 CB = 30.553(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.5223e-01 1.E82 H = 8.652(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.8523e-01 1.E82 N = 119.696(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.7957e-01 1.E83 C = 181.503(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.7506e-02 1.E83 CA = 57.581(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.0062e-01 1.E83 CB = 28.280(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.1451e-01 1.E83 H = 7.767(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.3996e-01 1.E83 N = 119.053(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.4218e-01 1.M84 C = 180.611(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.3998e-02 1.M84 CB = 32.620(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.6880e-01 1.M84 H = 8.217(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.4287e-01 1.M84 N = 119.669(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.0613e-01 1.K85 C = 181.395(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.7430e-02 1.K85 CA = 58.900(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.7542e-01 1.K85 CB = 31.399(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.3453e-01 1.K85 H = 8.324(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.2328e-01 1.K85 N = 119.371(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.5606e-01 1.K86 C = 180.379(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.1553e-02 1.K86 CA = 58.067(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.1164e-01 1.K86 CB = 31.296(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.0129e-01 1.K86 H = 7.692(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.0654e-01 1.K86 N = 120.280(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.3816e-01 1.Q87 C = 181.174(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.2618e-02 1.Q87 CA = 56.761(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.2888e-01 1.Q87 CB = 27.884(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.7301e-01 1.Q87 H = 7.958(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.5699e-01 1.Q87 N = 118.604(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.2093e-01 1.L88 C = 180.195(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.0551e-01 1.L88 CA = 55.797(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.3377e-01 1.L88 CB = 40.886(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.4878e-01 1.L88 CD2 = 24.490(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.9577e-01 1.L88 H = 8.071(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.0675e-01 1.L88 HD21 = 0.787(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4418e-01 1.L88 HD22 = 0.787(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4418e-01 1.L88 HD23 = 0.787(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.4418e-01 1.L88 N = 119.338(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1785e-01 1.K89 C = 180.627(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.6207e-02 1.K89 CA = 57.629(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.5760e-01 1.K89 CB = 31.311(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.0603e-01 1.K89 H = 7.981(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.2759e-01 1.K89 N = 120.733(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.3299e-01 1.D90 C = 180.312(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.5389e-02 1.D90 CA = 55.186(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.0697e-01 1.D90 CB = 39.812(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.0973e-01 1.D90 H = 8.005(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.9898e-01 1.D90 N = 120.377(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.4362e-01 1.L91 C = 180.681(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.2302e-02 1.L91 CA = 56.029(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.4773e-01 1.L91 CB = 41.430(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.3972e-01 1.L91 CD2 = 24.355(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.5761e-01 1.L91 H = 8.204(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.6809e-01 1.L91 HD21 = 0.859(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5644e-01 1.L91 HD22 = 0.859(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5644e-01 1.L91 HD23 = 0.859(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5644e-01 1.L91 N = 122.795(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1053e-01 1.K92 C = 179.922(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.0080e-01 1.K92 CA = 57.582(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.7390e-01 1.K92 CB = 31.394(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.3288e-01 1.K92 H = 8.326(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.2068e-01 1.K92 N = 119.475(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.7611e-01 1.R93 C = 179.994(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.7477e-02 1.R93 CA = 56.825(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.8100e-01 1.R93 CB = 29.110(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.8493e-01 1.R93 H = 7.906(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.8401e-01 1.R93 N = 118.761(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.7953e-01 1.S94 C = 175.640(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.5317e-01 1.S94 CA = 59.021(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.8439e-01 1.S94 CB = 62.863(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.2666e-01 1.S94 H = 8.018(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.5699e-01 1.S94 N = 115.021(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.2059e-01 1.L95 C = 178.858(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.4546e-01 1.L95 CA = 54.488(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.9510e-01 1.L95 CB = 41.483(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6001e-01 1.L95 CD2 = 23.149(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.9611e-01 1.L95 H = 7.880(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.9026e-01 1.L95 HD21 = 0.887(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8825e-01 1.L95 HD22 = 0.887(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8825e-01 1.L95 HD23 = 0.887(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.8825e-01 1.L95 N = 121.402(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.0651e-01 1.E96 C = 177.217(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.5876e-01 1.E96 CA = 55.461(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.7375e-01 1.E96 CB = 29.346(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.9946e-01 1.E96 H = 7.891(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.5684e-01 1.E96 N = 119.446(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.2504e-01 1.R97 C = 176.318(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.6385e-01 1.R97 CA = 54.800(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.9376e-01 1.R97 CB = 29.772(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.1208e-01 1.R97 H = 8.142(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.7236e-01 1.R97 N = 120.791(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.9805e-01 1.G98 CA = 44.852(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.1016e-01 1.G98 H = 7.993(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.0414e-01 1.G98 N = 115.600(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.2545e-01