Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.81 M 0.17 C Shift Assignments>> C :: 174.500(D) CA :: 50.260(D) CB :: 16.560(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.251(D) HB1 :: 1.367(D) HB2 :: 1.367(D) HB3 :: 1.367(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.61 D 0.16 C 0.08 F 0.04 Y 0.04 L 0.03 HN Overlap>> 1.A103 1.A103 1.Y138 1.Y138 C Shift Assignments>> C :: 173.000(D) CA :: 52.020(D) CB :: 38.820(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 :: 8.311(D) HA :: 4.614(D) HB2 :: 2.550(D) HB3 :: 2.680(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 :: 118.400(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Q3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.35 R 0.2 C 0.15 Q 0.1 H 0.08 K 0.03 P 0.02 E 0.02 M 0.01 C Shift Assignments>> C :: 173.000(D) CA :: 52.910(D) CB :: 27.150(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.321(D) HA :: 4.354(D) HB2 :: 2.027(D) HB3 :: 2.027(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 :: 119.760(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.66 K 0.15 C 0.14 A 0.02 C Shift Assignments>> C :: 175.100(D) CA :: 51.790(D) CB :: 40.860(D) CD1 :: 24.450(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 :: 8.268(D) HA :: 4.650(D) HB2 :: 1.490(D) HB3 :: 1.728(D) HD11 :: 0.923(D) HD12 :: 0.923(D) HD13 :: 0.923(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 :: 123.200(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 S 0.03 HN Overlap>> 1.T44 1.T44 C Shift Assignments>> C :: 172.800(D) CA :: 57.880(D) CB :: 68.480(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 :: 8.682(D) HA :: 4.754(D) HB :: 4.448(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 :: 113.000(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.24 L 0.2 C 0.17 K 0.1 Q 0.09 I 0.06 H 0.05 E 0.03 C Shift Assignments>> C :: 176.800(D) CA :: 57.430(D) CB :: 26.520(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 :: 8.990(D) HA :: 3.963(D) HB2 :: 2.033(D) HB3 :: 2.033(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 :: 120.500(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.24 L 0.2 C 0.17 K 0.11 Q 0.09 I 0.06 H 0.05 E 0.03 C Shift Assignments>> C :: 176.500(D) CA :: 57.380(D) CB :: 26.430(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 :: 8.668(D) HA :: 4.069(D) HB2 :: 2.005(D) HB3 :: 2.005(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 :: 119.600(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.25 C 0.14 Q 0.11 H 0.07 K 0.06 E 0.04 I 0.02 C Shift Assignments>> C :: 175.700(D) CA :: 55.950(D) CB :: 26.810(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 :: 7.721(D) HA :: 3.869(D) HB2 :: 1.686(D) HB3 :: 1.686(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 :: 120.100(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.88 I 0.11 HN Overlap>> 1.N97 1.N97 C Shift Assignments>> C :: 175.100(D) CA :: 63.530(D) CB :: 35.080(D) CG2 :: 14.920(D) CD1 :: 10.450(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 :: 8.373(D) HA :: 3.712(D) HB :: 1.949(D) HG21 :: 1.096(D) HG22 :: 1.096(D) HG23 :: 1.096(D) HD11 :: 0.844(D) HD12 :: 0.844(D) HD13 :: 0.844(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.600(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.56 A 0.41 C 0.01 C Shift Assignments>> C :: 178.400(D) CA :: 52.790(D) CB :: 15.360(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.984(D) HA :: 4.011(D) HB1 :: 1.507(D) HB2 :: 1.507(D) HB3 :: 1.507(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.300(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 R 0.24 C 0.15 K 0.1 Q 0.09 H 0.05 I 0.04 E 0.03 HN Overlap>> 1.M124 1.M124 C Shift Assignments>> C :: 177.900(D) CA :: 56.670(D) CB :: 26.500(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 :: 7.779(D) HA :: 4.147(D) HB2 :: 1.976(D) HB3 :: 1.976(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 :: 119.500(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F12 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.23 E 0.22 M 0.17 Q 0.11 K 0.11 Y 0.04 F 0.02 H 0.01 I 0.01 V 0.01 R 0.01 N 0.01 C Shift Assignments>> C :: 176.100(D) CA :: 56.610(D) CB :: 35.280(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.562(D) HA :: 5.020(D) HB2 :: 3.442(D) HB3 :: 3.442(D) HD1 :: 8.993(A) HD2 :: 8.993(A) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.200(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.18 Q 0.18 C 0.17 H 0.17 R 0.14 M 0.04 I 0.04 K 0.02 C Shift Assignments>> C :: 176.700(D) CA :: 57.520(D) CB :: 29.310(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 :: 9.161(D) HA :: 3.989(D) HB2 :: 1.918(D) HB3 :: 1.918(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.500(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.25 L 0.24 C 0.15 Q 0.1 K 0.09 H 0.06 I 0.04 E 0.03 C Shift Assignments>> C :: 176.800(D) CA :: 56.730(D) CB :: 26.600(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 :: 7.786(D) HA :: 4.125(D) HB2 :: 2.203(D) HB3 :: 2.203(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 :: 120.400(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.52 A 0.46 C 0.01 C Shift Assignments>> C :: 176.400(D) CA :: 52.590(D) CB :: 15.540(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.981(D) HA :: 4.283(D) HB1 :: 1.941(D) HB2 :: 1.941(D) HB3 :: 1.941(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.600(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 I 0.19 Y 0.19 E 0.17 F 0.12 M 0.02 K 0.01 V 0.01 C Shift Assignments>> C :: 174.600(D) CA :: 59.360(D) CB :: 37.040(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.796(D) HA :: 3.206(D) HB3 :: 2.921 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.400(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.400(D) CA :: 58.820(D) CB :: 60.680(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.898(D) HA :: 4.028(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 :: 112.600(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.34 D 0.18 Y 0.13 F 0.12 C 0.11 L 0.06 I 0.01 E 0.01 C Shift Assignments>> C :: 175.300(D) CA :: 54.490(D) CB :: 38.870(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 :: 7.426(D) HA :: 3.995(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 :: 121.000(D) Ave N Shift Values>> N :: 121.86(3.9) 1.F19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 F 0.21 C 0.19 N 0.08 E 0.06 I 0.06 D 0.05 L 0.03 M 0.02 C Shift Assignments>> C :: 174.100(D) CA :: 56.640(D) CB :: 38.250(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.309(D) HA :: 4.167 HB3 :: 2.653 HD1 :: 7.146 HD2 :: 7.146 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.200(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> N 0.49 C 0.34 M 0.06 E 0.01 Y 0.01 G 0.01 F 0.01 P 0.01 C Shift Assignments>> C :: 174.500(D) CA :: 49.720(D) CB :: 36.200(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 :: 7.814(D) HA :: 4.540(D) HB2 :: 1.497(S) HB3 :: 2.363(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 :: 117.700(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.19 R 0.17 Q 0.17 E 0.15 C 0.14 M 0.08 K 0.05 C Shift Assignments>> C :: 175.500(D) CA :: 55.890(D) CB :: 30.060(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 :: 7.652(D) HA :: 3.954(D) HB2 :: 1.868(D) HB3 :: 1.868(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 :: 124.400(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.65 C 0.22 M 0.03 D 0.02 Y 0.01 F 0.01 E 0.01 C Shift Assignments>> C :: 175.000(D) CA :: 50.130(D) CB :: 36.910(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 :: 8.056(D) HA :: 4.585(D) HB2 :: 2.622(D) HB3 :: 3.050(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 :: 113.900(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.56 L 0.22 R 0.1 C 0.04 F 0.02 D 0.02 Y 0.01 HN Overlap>> 1.T26 1.T26 C Shift Assignments>> C :: 172.300(D) CA :: 44.590(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.660(D) HA2 :: 3.853(D) HA3 :: 4.144(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.200(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 P 0.2 N 0.16 M 0.13 Q 0.03 K 0.02 E 0.01 H 0.01 HN Overlap>> 1.E84 1.E87 1.E84 1.E87 C Shift Assignments>> C :: 174.200(D) CA :: 49.970(D) CB :: 35.090(S) 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 :: 8.052(D) HA :: 4.617(D) HB2 :: 2.636(D) HB3 :: 3.299(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 :: 118.600(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> R 0.42 L 0.27 D 0.06 F 0.05 K 0.05 G 0.04 C 0.03 Y 0.03 I 0.01 HN Overlap>> 1.G61 1.G61 C Shift Assignments>> C :: 170.600(D) CA :: 43.160(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.570(S) HA2 :: 3.476(D) HA3 :: 4.193(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.400(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.54 C 0.33 T 0.12 HN Overlap>> 1.G23 1.G23 C Shift Assignments>> C :: 170.200(D) CA :: 57.170(D) CB :: 69.920(D) CG2 :: 19.000(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 :: 7.661(D) HA :: 5.271(D) HB :: 3.836(D) HG21 :: 1.021(D) HG22 :: 1.021(D) HG23 :: 1.021(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 :: 109.100(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.84 I 0.14 C Shift Assignments>> C :: 173.400(D) CA :: 57.820(D) CB :: 36.720(D) CG1 :: 25.163 CG2 :: 15.130(D) CD1 :: 12.690(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.766(D) HA :: 4.971(D) HB :: 1.806(D) HG21 :: 0.862(D) HG22 :: 0.862(D) HG23 :: 0.862(D) HD11 :: 0.263(D) HD12 :: 0.263(D) HD13 :: 0.263(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 :: 127.100(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.44 C 0.3 T 0.24 C Shift Assignments>> C :: 173.900(D) CA :: 56.980(D) CB :: 69.730(D) CG2 :: 19.710 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 :: 8.458(D) HA :: 4.802(D) HB :: 3.658 HG21 :: 1.094 HG22 :: 1.094 HG23 :: 1.094 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 :: 116.500(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 T 0.33 S 0.28 C Shift Assignments>> C :: 174.500(D) CA :: 63.940(D) CB :: 65.170(D) CG2 :: 20.730(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 :: 9.066(D) HA :: 4.169(D) HB :: 3.781(D) HG21 :: 1.255(D) HG22 :: 1.255(D) HG23 :: 1.255(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 :: 112.900(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 E 0.17 R 0.17 Q 0.17 C 0.14 M 0.07 K 0.05 I 0.01 C Shift Assignments>> C :: 177.200(D) CA :: 56.530(D) CB :: 29.960(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 :: 7.664(D) HA :: 4.111(D) HB2 :: 1.831(D) HB3 :: 1.831(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 :: 120.800(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.24 L 0.21 C 0.14 Q 0.13 H 0.08 K 0.06 E 0.05 I 0.04 C Shift Assignments>> C :: 176.500(D) CA :: 56.580(D) CB :: 27.160(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 :: 7.635(D) HA :: 4.065(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.400(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.24 F 0.17 Y 0.16 L 0.14 N 0.14 C 0.09 I 0.01 K 0.01 C Shift Assignments>> C :: 176.300(D) CA :: 55.410(D) CB :: 39.970(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 :: 8.699(D) HA :: 4.082(D) HB2 :: 1.505(D) HB3 :: 1.863(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 :: 120.600(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 172.500(D) CA :: 45.720(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.616(D) HA2 :: 3.563(D) HA3 :: 3.966(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.600(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 T 0.34 S 0.22 C Shift Assignments>> C :: 174.500(D) CA :: 64.250(D) CB :: 66.100(D) CG2 :: 19.010(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 :: 7.867(D) HA :: 3.913(D) HB :: 4.320(D) HG21 :: 1.260(D) HG22 :: 1.260(D) HG23 :: 1.260(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 :: 118.000(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 I 0.4 V 0.12 C Shift Assignments>> C :: 176.500(D) CA :: 63.630(D) CB :: 28.120(D) CG1 :: 20.310(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.613(D) HA :: 3.458(D) HB :: 1.933 HG11 :: 0.647(D) HG12 :: 0.647(D) HG13 :: 0.647(D) HG21 :: 0.647(D) HG22 :: 0.647(D) HG23 :: 0.647(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.100(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 K 0.18 H 0.14 C 0.13 E 0.12 R 0.11 L 0.05 I 0.02 M 0.02 HN Overlap>> 1.Y138 1.Y138 C Shift Assignments>> C :: 176.500(D) CA :: 56.420(D) CB :: 28.506 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 :: 8.440(D) HA :: 4.095(D) HB2 :: 1.842(D) HB3 :: 1.993(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 :: 118.400(D) Ave N Shift Values>> N :: 120.09(3.57) 1.R37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 C 0.17 Q 0.17 H 0.11 K 0.09 E 0.08 R 0.05 I 0.04 M 0.01 C Shift Assignments>> C :: 178.500(D) CA :: 56.420(D) CB :: 27.311 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 :: 8.474(D) HA :: 4.801(D) HB2 :: 1.938(D) HB3 :: 1.938(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 :: 119.000(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.S38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.200(D) CA :: 58.930(D) CB :: 60.200(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.899(D) HA :: 4.380(D) HB2 :: 4.085(D) HB3 :: 4.085(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.800(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.58 D 0.2 C 0.07 L 0.04 F 0.04 Y 0.04 C Shift Assignments>> C :: 174.800(D) CA :: 51.930(D) CB :: 39.181 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 :: 7.364(D) HA :: 4.495(D) HB2 :: 1.829(D) HB3 :: 1.829(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 :: 120.600(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.34 L 0.3 D 0.08 K 0.07 F 0.06 Y 0.03 C 0.03 G 0.03 I 0.01 HN Overlap>> 1.G113 1.G113 C Shift Assignments>> C :: 171.700(D) CA :: 42.970(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.862(D) HA2 :: 3.769(D) HA3 :: 4.235(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.800(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.26 C 0.15 L 0.14 R 0.11 H 0.1 Q 0.1 K 0.06 E 0.02 M 0.02 C Shift Assignments>> C :: 171.400(D) CA :: 51.890(D) CB :: 28.080(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 :: 7.788(D) HA :: 4.480(D) HB2 :: 1.648 HB3 :: 1.648 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 :: 118.400(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.59 A 0.15 G 0.1 N 0.06 C 0.04 D 0.01 C Shift Assignments>> CA :: 48.620(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 :: 8.665(D) HA :: 5.193(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 :: 116.300(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.23 I 0.14 E 0.14 K 0.12 H 0.1 R 0.09 Q 0.09 V 0.03 M 0.02 C Shift Assignments>> C :: 175.100(D) CA :: 59.780(D) CB :: 29.390(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.735(D) HB2 :: 1.930(D) HB3 :: 2.219(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.T44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 S 0.03 HN Overlap>> 1.T5 1.T5 C Shift Assignments>> C :: 172.600(D) CA :: 57.830(D) CB :: 68.490(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 :: 8.702(D) HA :: 4.707(D) HB :: 4.431(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 :: 112.900(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.24 L 0.2 C 0.18 K 0.12 Q 0.09 I 0.07 H 0.05 E 0.03 C Shift Assignments>> C :: 176.300(D) CA :: 57.460(D) CB :: 26.420(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 :: 8.789(D) HA :: 3.975(D) HB2 :: 2.031(D) HB3 :: 2.031(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 :: 120.800(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.49 M 0.48 C 0.01 C Shift Assignments>> C :: 177.700(D) CA :: 52.410(D) CB :: 15.650(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.241(D) HA :: 4.089(D) HB1 :: 1.382(D) HB2 :: 1.382(D) HB3 :: 1.382(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.700(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.25 L 0.23 C 0.14 Q 0.13 H 0.07 E 0.05 K 0.05 I 0.03 HN Overlap>> 1.K75 1.K75 C Shift Assignments>> C :: 177.500(D) CA :: 56.410(D) CB :: 27.060(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 :: 7.682(D) HA :: 4.002(D) HB2 :: 1.872(D) HB3 :: 2.327(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 :: 118.900(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.23 F 0.17 N 0.17 Y 0.16 L 0.12 C 0.1 I 0.01 C Shift Assignments>> C :: 175.900(D) CA :: 55.270(D) CB :: 39.740(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 :: 8.169(D) HA :: 4.061(D) HB2 :: 1.222 HB3 :: 1.222 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 :: 120.600(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 K 0.29 C 0.14 R 0.13 Q 0.04 H 0.02 I 0.01 E 0.01 HN Overlap>> 1.R126 1.R126 C Shift Assignments>> C :: 175.900(D) CA :: 55.970(D) CB :: 25.520(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.179(D) HA :: 3.827(D) HB2 :: 2.158(D) HB3 :: 2.158(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 :: 118.200(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.29 C 0.18 Y 0.15 F 0.12 E 0.08 D 0.07 M 0.03 L 0.02 I 0.01 C Shift Assignments>> C :: 175.900(D) CA :: 54.950(D) CB :: 37.790(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 :: 8.037(D) HA :: 4.383(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 :: 119.900(D) Ave N Shift Values>> N :: 120.65(3.86) 1.M51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.68 M 0.23 I 0.06 HN Overlap>> 1.M144 1.E123 1.M144 1.E123 C Shift Assignments>> C :: 176.200(D) CA :: 56.710(D) CB :: 30.570(D) CE :: 14.570(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 :: 7.855(D) HA :: 4.028(D) HB2 :: 1.969(D) HB3 :: 1.969(D) HE1 :: 1.978(D) HE2 :: 1.978(D) HE3 :: 1.978(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 :: 119.300(D) Ave N Shift Values>> N :: 120.09(3.57) 1.I52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.9 I 0.09 C Shift Assignments>> C :: 175.100(D) CA :: 62.220(D) CB :: 39.330(D) CG1 :: 27.116 CG2 :: 13.550(D) CD1 :: 10.490(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 :: 7.701(D) HA :: 3.489(D) HB :: 1.931(D) HG21 :: 0.676(D) HG22 :: 0.676(D) HG23 :: 0.676(D) 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) N Shift Assignments>> N :: 118.200(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 M 0.22 N 0.14 E 0.12 Q 0.09 K 0.07 Y 0.02 F 0.01 H 0.01 R 0.01 C Shift Assignments>> C :: 174.800(D) CA :: 53.290(D) CB :: 35.440(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 :: 8.529(D) HA :: 4.361(D) HB2 :: 2.928(D) HB3 :: 2.928(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 :: 117.700(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 Q 0.16 C 0.13 L 0.13 K 0.12 H 0.11 E 0.08 I 0.02 M 0.01 C Shift Assignments>> C :: 175.000(D) CA :: 56.240(D) CB :: 27.830(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 :: 7.573(D) HA :: 4.021(D) HB2 :: 2.076(D) HB3 :: 2.076(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 :: 116.400(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.89 I 0.05 A 0.04 C Shift Assignments>> C :: 173.100(D) CA :: 58.090(D) CB :: 30.091 CG1 :: 16.890(S) CG2 :: 18.966 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.204(D) HA :: 4.446(D) HB :: 2.388(D) HG11 :: 0.888(D) HG12 :: 0.888(D) HG13 :: 0.888(D) HG21 :: 0.888(D) HG22 :: 0.888(D) HG23 :: 0.888(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 :: 108.400(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.7 C 0.14 D 0.04 Y 0.02 F 0.02 M 0.02 E 0.01 C Shift Assignments>> C :: 173.351(D) CA :: 51.050(D) CB :: 37.480(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 :: 7.649(D) HA :: 4.638(D) HB2 :: 2.568(D) HB3 :: 2.742(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 126.900(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.73 M 0.25 C Shift Assignments>> C :: 176.000(D) CA :: 51.690(D) CB :: 16.900(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.458(D) HA :: 4.182(D) HB1 :: 1.509(D) HB2 :: 1.509(D) HB3 :: 1.509(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.900(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.69 C 0.19 D 0.03 M 0.02 Y 0.01 F 0.01 C Shift Assignments>> C :: 175.200(D) CA :: 50.040(D) CB :: 37.200(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 :: 8.125(D) HA :: 4.611(D) HB2 :: 2.665(D) HB3 :: 3.038(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 :: 113.800(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.59 L 0.2 R 0.08 C 0.04 F 0.02 D 0.01 Y 0.01 HN Overlap>> 1.G132 1.G132 C Shift Assignments>> C :: 172.500(D) CA :: 44.660(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.550(D) HA2 :: 3.853(D) HA3 :: 3.853(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.400(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.71 C 0.12 D 0.06 Y 0.03 F 0.02 M 0.01 L 0.01 C Shift Assignments>> C :: 174.800(D) CA :: 51.180(D) CB :: 37.840(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 :: 8.356(D) HA :: 4.487(D) HB2 :: 2.432(D) HB3 :: 3.043(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 :: 120.600(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.31 R 0.28 K 0.1 D 0.09 F 0.07 Y 0.04 C 0.03 G 0.02 I 0.01 HN Overlap>> 1.G25 1.G25 C Shift Assignments>> C :: 171.100(D) CA :: 42.830(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.610(S) HA2 :: 3.668(D) HA3 :: 4.356(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.300(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.4 C 0.31 T 0.27 C Shift Assignments>> C :: 170.500(D) CA :: 57.050(D) CB :: 69.100(D) CG2 :: 19.840(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 :: 8.111(D) HA :: 4.756(D) HB :: 4.003(D) HG21 :: 1.093(D) HG22 :: 1.093(D) HG23 :: 1.093(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 :: 112.900(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.81 I 0.16 A 0.02 HN Overlap>> 1.S101 1.S101 C Shift Assignments>> C :: 172.900(D) CA :: 57.360(D) CB :: 36.860(D) CG2 :: 15.830(D) CD1 :: 11.120(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 :: 8.905(D) HA :: 5.152(D) HB :: 2.045(D) HG21 :: 1.202(D) HG22 :: 1.202(D) HG23 :: 1.202(D) HD11 :: 0.791(D) HD12 :: 0.791(D) HD13 :: 0.791(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 :: 123.900(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.59 D 0.19 C 0.1 L 0.04 F 0.02 Y 0.01 G 0.01 C Shift Assignments>> C :: 173.700(D) CA :: 49.470(D) CB :: 39.650(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 :: 8.778(D) HA :: 5.342(D) HB2 :: 2.828(D) HB3 :: 3.092(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 :: 128.200(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.22 T 0.17 V 0.16 C 0.11 S 0.07 F 0.06 Y 0.06 P 0.03 E 0.02 R 0.01 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> CA :: 61.020(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.903(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.700(D) Ave N Shift Values>> N :: 120.45(4.18) 1.P66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.74 C 0.19 V 0.03 C Shift Assignments>> C :: 177.400(D) CA :: 63.960(D) CB :: 28.060(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.848 HB2 :: 2.053 HB3 :: 2.053 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 R 0.25 C 0.14 Q 0.11 K 0.06 H 0.06 E 0.03 I 0.02 C Shift Assignments>> C :: 176.100(D) CA :: 56.070(D) CB :: 26.750(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 :: 7.894(D) HA :: 3.991 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 :: 117.600(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 Y 0.23 F 0.16 I 0.15 E 0.14 M 0.02 C Shift Assignments>> C :: 174.400(D) CA :: 58.610(D) CB :: 37.520(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.826(D) HA :: 3.919 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.500(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.71 L 0.18 A 0.08 C Shift Assignments>> C :: 176.600(D) CA :: 55.350(D) CB :: 38.180(D) CD1 :: 23.010(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 :: 8.321(D) HA :: 3.334(D) HB2 :: 1.135 HB3 :: 1.540 HD11 :: 0.594(D) HD12 :: 0.594(D) HD13 :: 0.594(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 :: 119.000(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 S 0.35 T 0.27 C Shift Assignments>> C :: 173.400(D) CA :: 63.720(D) CB :: 65.630(D) CG2 :: 19.540(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 :: 7.476(D) HA :: 4.317(D) HB :: 3.776(D) HG21 :: 1.183(D) HG22 :: 1.183(D) HG23 :: 1.183(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.500(D) Ave N Shift Values>> N :: 115.42(4.75) 1.M71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 M 0.29 I 0.04 A 0.01 C Shift Assignments>> C :: 175.600(D) CA :: 56.370(D) CB :: 30.590 CE :: 14.860(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 :: 7.774(D) HA :: 3.758(D) HB2 :: 1.953 HB3 :: 1.953 HE1 :: 1.745(D) HE2 :: 1.745(D) HE3 :: 1.745(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 :: 121.700(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 A 0.23 M 0.15 I 0.02 C Shift Assignments>> C :: 175.900(D) CA :: 53.200(D) CB :: 28.520(D) CE :: 15.090(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 :: 8.082(D) HA :: 3.993(D) HB2 :: 2.270 HB3 :: 2.270 HE1 :: 1.664(D) HE2 :: 1.664(D) HE3 :: 1.664(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 :: 116.900(D) Ave N Shift Values>> N :: 120.09(3.57) 1.A73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.56 M 0.41 C 0.01 C Shift Assignments>> C :: 177.200(D) CA :: 51.970(D) CB :: 15.740(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.149(D) HA :: 4.074(D) HB1 :: 1.391(D) HB2 :: 1.391(D) HB3 :: 1.391(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.300(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.22 Q 0.18 C 0.15 H 0.12 K 0.11 E 0.08 R 0.06 I 0.02 M 0.01 C Shift Assignments>> C :: 175.200(D) CA :: 55.560(D) CB :: 27.650(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 :: 7.564(D) HA :: 3.861 HB2 :: 2.088(D) HB3 :: 2.088(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 :: 116.600(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.K75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.23 H 0.2 C 0.15 R 0.14 E 0.12 M 0.05 L 0.04 K 0.02 HN Overlap>> 1.E47 1.E47 C Shift Assignments>> C :: 175.100(D) CA :: 54.730(D) CB :: 28.975 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 :: 7.668(D) HA :: 4.195(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 :: 118.800(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.73 A 0.19 I 0.05 C 0.02 C Shift Assignments>> C :: 173.900(D) CA :: 54.010(D) CE :: 14.560(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 :: 7.861(D) HA :: 4.331(D) HE1 :: 2.086(D) HE2 :: 2.086(D) HE3 :: 2.086(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 :: 118.300(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.21 R 0.18 C 0.15 Q 0.15 M 0.12 E 0.1 K 0.06 C Shift Assignments>> C :: 173.800(D) CA :: 54.070(D) CB :: 30.370(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 :: 7.797(D) HA :: 4.298(D) HB2 :: 1.869(D) HB3 :: 1.869(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 :: 120.200(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.65 D 0.12 C 0.09 F 0.04 Y 0.04 L 0.02 C Shift Assignments>> C :: 173.900(D) CA :: 51.900(D) CB :: 38.510(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 :: 8.191(D) HA :: 4.673(D) HB2 :: 2.737(D) HB3 :: 2.737(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.400(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.4 C 0.39 T 0.17 A 0.02 C Shift Assignments>> C :: 171.900(D) CA :: 59.510(D) CB :: 67.090(D) CG2 :: 19.080(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 :: 8.063(D) HA :: 4.263(D) HG21 :: 1.206(D) HG22 :: 1.206(D) HG23 :: 1.206(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 :: 114.600(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.64 D 0.14 C 0.08 F 0.04 Y 0.04 L 0.03 C Shift Assignments>> C :: 173.900(D) CA :: 51.900(D) CB :: 38.670(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 :: 8.423(D) HA :: 4.712(D) HB2 :: 2.715(D) HB3 :: 2.715(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 :: 123.100(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.700(D) CA :: 56.360(D) CB :: 61.310(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.357(D) HA :: 4.498 HB2 :: 4.010(D) HB3 :: 4.010(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.900(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 R 0.25 C 0.14 Q 0.11 K 0.06 H 0.06 E 0.04 I 0.03 C Shift Assignments>> C :: 175.300(D) CA :: 56.270(D) CB :: 26.750(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 :: 8.532(D) HA :: 4.128(D) HB2 :: 2.101(D) HB3 :: 2.101(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 :: 122.800(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>> R 0.25 L 0.21 C 0.16 Q 0.11 H 0.06 K 0.06 I 0.05 E 0.05 C Shift Assignments>> C :: 176.000(D) CA :: 57.070(D) CB :: 26.850 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 :: 8.365(D) HA :: 4.034(D) HB2 :: 2.068(D) HB3 :: 2.068(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 :: 119.400(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.25 L 0.24 C 0.15 Q 0.11 H 0.06 K 0.06 E 0.04 I 0.04 HN Overlap>> 1.D24 1.D24 1.E87 1.E87 C Shift Assignments>> C :: 177.000(D) CA :: 56.670(D) CB :: 26.800(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 :: 8.073(D) HA :: 4.147 HB2 :: 2.150(D) HB3 :: 2.150(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 :: 118.700(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.81 I 0.18 C Shift Assignments>> C :: 175.300(D) CA :: 62.130(D) CB :: 34.500(D) CG2 :: 16.540(D) CD1 :: 10.640(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 :: 8.043(D) HA :: 3.994(D) HB :: 2.152 HG21 :: 1.102(D) HG22 :: 1.102(D) HG23 :: 1.102(D) HD11 :: 0.757(D) HD12 :: 0.757(D) HD13 :: 0.757(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 :: 122.200(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.23 C 0.21 Q 0.15 H 0.09 I 0.08 E 0.07 K 0.06 R 0.04 C Shift Assignments>> C :: 176.700(D) CA :: 57.360(D) CB :: 27.050(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.415(D) HA :: 3.957 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.700(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.E87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 R 0.24 C 0.15 Q 0.1 K 0.09 H 0.05 I 0.03 E 0.03 HN Overlap>> 1.D24 1.E84 1.D24 1.E84 C Shift Assignments>> C :: 175.900(D) CA :: 56.430(D) CB :: 26.550(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 :: 8.056(D) HA :: 4.109(D) HB2 :: 2.127(D) HB3 :: 2.127(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 :: 118.600(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.52 A 0.45 C 0.01 C Shift Assignments>> C :: 176.600(D) CA :: 52.450(D) CB :: 15.300(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.934(D) HA :: 4.218(D) HB1 :: 1.782(D) HB2 :: 1.782(D) HB3 :: 1.782(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.000(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 E 0.22 I 0.15 Y 0.13 F 0.07 M 0.03 V 0.02 K 0.02 C Shift Assignments>> C :: 173.800(D) CA :: 59.500(D) CB :: 36.370(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.537(D) HA :: 3.151(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.900(D) Ave N Shift Values>> N :: 120.45(4.18) 1.R90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.19 Q 0.18 C 0.16 H 0.12 K 0.12 E 0.09 R 0.06 I 0.03 M 0.01 C Shift Assignments>> C :: 175.500(D) CA :: 56.110(D) CB :: 27.650(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 :: 7.656(D) HA :: 3.864(D) HB2 :: 1.965(D) HB3 :: 1.965(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 :: 115.600(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.V91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.48 T 0.33 I 0.14 C 0.03 C Shift Assignments>> C :: 174.700(D) CA :: 63.010(D) CG1 :: 20.030(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.496(D) HA :: 3.487(D) HB :: 2.132(D) HG11 :: 0.996(D) HG12 :: 0.996(D) HG13 :: 0.996(D) HG21 :: 0.996(D) HG22 :: 0.996(D) HG23 :: 0.996(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 :: 118.300(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.24 C 0.23 F 0.17 E 0.15 I 0.08 M 0.03 N 0.03 D 0.01 L 0.01 C Shift Assignments>> C :: 174.300(D) CA :: 57.410(D) CB :: 37.620(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.460(D) HA :: 4.157(D) HB3 :: 2.651 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.300(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 N 0.38 M 0.08 P 0.03 G 0.02 E 0.01 Y 0.01 K 0.01 Q 0.01 C Shift Assignments>> C :: 174.900(D) CA :: 49.540(D) CB :: 35.861 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 :: 7.821(D) HA :: 4.504(D) HB2 :: 2.259(D) HB3 :: 2.259(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 :: 116.900(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.17 E 0.16 Q 0.16 C 0.14 M 0.08 K 0.06 C Shift Assignments>> C :: 175.700(D) CA :: 56.410(D) CB :: 30.170(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 :: 7.689(D) HA :: 3.888(D) HB2 :: 1.835(D) HB3 :: 1.835(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.900(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.67 C 0.2 M 0.03 D 0.02 Y 0.02 F 0.01 E 0.01 C Shift Assignments>> C :: 175.100(D) CA :: 50.320(D) CB :: 36.990(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 :: 8.179(D) HA :: 4.554(D) HB2 :: 2.622(D) HB3 :: 3.074(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 :: 114.000(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.51 L 0.23 R 0.12 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 172.500(D) CA :: 44.500(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.765(D) HA2 :: 3.836(D) HA3 :: 3.836(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.300(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 N 0.29 M 0.12 P 0.07 Q 0.02 K 0.02 E 0.02 Y 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 173.400(D) CA :: 50.070(D) CB :: 35.520(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 :: 8.302(D) HA :: 4.644(D) HB2 :: 2.681(D) HB3 :: 3.353(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 :: 119.600(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G98 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.33 R 0.16 K 0.16 D 0.11 F 0.08 Y 0.05 C 0.03 I 0.02 G 0.01 C Shift Assignments>> C :: 169.800(D) CA :: 42.510(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.620(S) HA2 :: 3.729(D) HA3 :: 4.021 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.000(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y99 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> D 0.35 N 0.24 L 0.16 F 0.08 Y 0.06 C 0.06 K 0.03 C Shift Assignments>> C :: 171.900(D) CA :: 53.390(D) CB :: 40.530(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 :: 7.597(D) HA :: 5.036(D) HB2 :: 2.495(D) HB3 :: 2.495(D) HD1 :: 7.946(S) HD2 :: 7.946(S) 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 :: 115.900(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.83 I 0.15 C Shift Assignments>> C :: 172.900(D) CA :: 57.660(D) CB :: 35.950(D) CG2 :: 15.340(D) CD1 :: 12.810(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 :: 10.120(D) HA :: 4.779(D) HB :: 1.868(D) HG21 :: 0.941(D) HG22 :: 0.941(D) HG23 :: 0.941(D) HD11 :: 0.266(D) HD12 :: 0.266(D) HD13 :: 0.266(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 :: 127.400(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.65 P 0.33 C 0.01 HN Overlap>> 1.I63 1.I63 C Shift Assignments>> C :: 172.600(D) CA :: 53.180(D) CB :: 63.970(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.944(D) HA :: 4.873(D) HB2 :: 4.419(D) HB3 :: 4.419(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 :: 123.800(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.62 A 0.35 C 0.01 C Shift Assignments>> C :: 176.700(D) CA :: 53.300(D) CB :: 15.450(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.178(D) HA :: 3.914(D) HB1 :: 1.463(D) HB2 :: 1.463(D) HB3 :: 1.463(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.900(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.5 M 0.48 C 0.01 HN Overlap>> 1.D2 1.R126 1.D2 1.R126 C Shift Assignments>> C :: 178.700(D) CA :: 52.550(D) CB :: 15.880(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.205(D) HB1 :: 1.410(D) HB2 :: 1.410(D) HB3 :: 1.410(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.400(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.25 L 0.25 C 0.15 Q 0.1 K 0.08 H 0.06 I 0.04 E 0.03 HN Overlap>> 1.M124 1.M124 C Shift Assignments>> C :: 176.600(D) CA :: 56.640(D) CB :: 26.640(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 :: 7.835(D) HA :: 3.983 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 :: 119.700(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L105 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.22 Q 0.21 C 0.2 K 0.15 E 0.09 H 0.03 R 0.02 Y 0.01 V 0.01 C Shift Assignments>> C :: 175.800(D) CA :: 55.660(D) CB :: 34.563(S) 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 :: 8.571(D) HA :: 4.099(D) HB2 :: 1.544(D) HB3 :: 1.544(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 :: 121.000(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 C 0.17 K 0.13 L 0.12 H 0.11 E 0.1 R 0.06 I 0.06 M 0.01 C Shift Assignments>> C :: 176.000(D) CA :: 57.230(D) CB :: 27.756 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 :: 8.522(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 :: 117.500(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.H107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.25 L 0.2 C 0.16 Q 0.12 H 0.07 I 0.05 E 0.05 K 0.04 HN Overlap>> 1.L112 1.L112 C Shift Assignments>> C :: 174.900(D) CA :: 57.090(D) CB :: 26.971 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.889(D) HA :: 4.286(D) HB2 :: 3.279(D) HB3 :: 3.279(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.000(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 I 0.32 V 0.26 C Shift Assignments>> C :: 175.400(D) CA :: 63.520(D) CB :: 29.200(D) CG1 :: 20.030(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.958(D) HA :: 3.485(D) HB :: 1.970(D) HG11 :: 0.810(D) HG12 :: 0.810(D) HG13 :: 0.810(D) HG21 :: 0.810(D) HG22 :: 0.810(D) HG23 :: 0.810(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 :: 118.900(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M109 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.65 M 0.18 A 0.08 I 0.07 C Shift Assignments>> C :: 176.000(D) CA :: 54.910(D) CB :: 28.750(D) CE :: 15.060(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 :: 8.247(D) HA :: 4.331(D) HB2 :: 3.498(S) HB3 :: 3.498(A) HE1 :: 2.018(D) HE2 :: 2.018(D) HE3 :: 2.018(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 :: 116.400(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 S 0.36 T 0.23 C Shift Assignments>> C :: 175.000(D) CA :: 63.270(D) CB :: 66.230(D) CG2 :: 18.890(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 :: 8.125(D) HA :: 4.152(D) HB :: 4.268 HG21 :: 1.222(D) HG22 :: 1.222(D) HG23 :: 1.222(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.900(D) Ave N Shift Values>> N :: 115.42(4.75) 1.N111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.26 N 0.23 M 0.18 E 0.12 K 0.05 Q 0.04 Y 0.03 F 0.02 C Shift Assignments>> C :: 173.700(D) CA :: 53.070(D) CB :: 35.820(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 :: 7.867(D) HA :: 4.437(D) HB2 :: 2.684(D) HB3 :: 2.684(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 :: 122.200(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.47 D 0.24 C 0.07 L 0.07 F 0.06 Y 0.05 HN Overlap>> 1.H107 1.H107 C Shift Assignments>> C :: 174.700(D) CA :: 52.760(D) CB :: 39.450(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 :: 7.850(D) HA :: 4.333(D) HB2 :: 1.774(D) HB3 :: 1.774(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 :: 119.100(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 R 0.27 K 0.11 D 0.09 F 0.07 Y 0.04 C 0.03 G 0.02 I 0.01 HN Overlap>> 1.G40 1.G40 C Shift Assignments>> C :: 171.700(D) CA :: 42.790(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.830(D) HA2 :: 3.729(D) HA3 :: 4.226(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.800(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.2 C 0.16 R 0.15 Q 0.14 H 0.12 K 0.09 P 0.04 E 0.03 M 0.02 C Shift Assignments>> C :: 172.800(D) CA :: 52.670(D) CB :: 27.960(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 :: 7.914(D) HA :: 4.400(D) HB2 :: 1.722(D) HB3 :: 1.940(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 :: 120.600(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.22 Q 0.19 C 0.19 R 0.16 E 0.08 M 0.08 K 0.02 L 0.02 C Shift Assignments>> C :: 173.000(D) CA :: 53.020(D) CB :: 29.410(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 :: 8.505(D) HA :: 4.357(D) HB2 :: 1.731(D) HB3 :: 1.731(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 :: 124.000(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 L 0.24 N 0.11 K 0.07 R 0.05 C 0.05 F 0.03 G 0.02 Y 0.02 C Shift Assignments>> C :: 175.300(D) CA :: 51.420(D) CB :: 42.110(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 :: 8.076(D) HA :: 4.759(D) HB2 :: 1.488(D) HB3 :: 1.488(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 :: 125.000(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 A 0.26 T 0.26 S 0.02 C Shift Assignments>> C :: 172.800(D) CA :: 57.970(D) CB :: 68.610(D) CG2 :: 19.160(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 :: 9.116(D) HA :: 4.453(D) HB :: 4.716(D) HG21 :: 1.320(D) HG22 :: 1.320(D) HG23 :: 1.320(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 :: 114.500(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 E 0.19 N 0.17 Y 0.14 F 0.09 M 0.07 D 0.02 I 0.02 K 0.01 C Shift Assignments>> C :: 175.900(D) CA :: 55.360(D) CB :: 37.110(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 :: 8.847(D) HA :: 4.196(D) HB2 :: 2.566(D) HB3 :: 2.716(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.000(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.24 L 0.21 C 0.17 K 0.11 Q 0.09 I 0.06 H 0.05 E 0.03 C Shift Assignments>> C :: 176.500(D) CA :: 57.280(D) CB :: 26.430(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 :: 8.626(D) HA :: 4.070(D) HB2 :: 1.975(D) HB3 :: 1.975(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 :: 119.100(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 Q 0.16 C 0.14 L 0.12 K 0.12 H 0.1 E 0.08 I 0.03 M 0.01 C Shift Assignments>> C :: 177.400(D) CA :: 56.590(D) CB :: 27.790(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 :: 7.724(D) HA :: 3.990(D) HB2 :: 1.937(D) HB3 :: 2.376(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 :: 120.500(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.52 C 0.47 C Shift Assignments>> C :: 174.600(D) CA :: 64.310(D) CB :: 28.380(D) CG1 :: 21.340(D) CG2 :: 21.502 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 :: 8.062(D) HA :: 3.587(D) HB :: 2.186(D) HG11 :: 0.946(D) HG12 :: 0.946(D) HG13 :: 0.946(D) HG21 :: 0.946(D) HG22 :: 0.946(D) HG23 :: 0.946(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 :: 121.100(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.28 C 0.17 Y 0.16 F 0.12 D 0.07 E 0.07 M 0.03 L 0.02 I 0.01 C Shift Assignments>> C :: 176.500(D) CA :: 55.000(D) CB :: 37.900(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 :: 8.007(D) HA :: 4.309(D) HB2 :: 2.587(D) HB3 :: 2.718(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 :: 119.600(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.25 L 0.24 C 0.15 Q 0.11 H 0.06 K 0.06 E 0.04 I 0.04 HN Overlap>> 1.M51 1.M51 C Shift Assignments>> C :: 175.400(D) CA :: 56.660(D) CB :: 26.790(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 :: 7.967(D) HA :: 3.998(D) HB2 :: 2.066(D) HB3 :: 2.066(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 :: 119.300(D) Ave N Shift Values>> N :: 120.67(3.48) 1.M124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.69 M 0.22 I 0.08 HN Overlap>> 1.E11 1.E104 1.E11 1.E104 C Shift Assignments>> C :: 176.500 CA :: 56.970(D) CB :: 30.470(D) CE :: 14.610(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 :: 7.789(D) HA :: 4.033(D) HB2 :: 2.036 HB3 :: 2.264(D) HE1 :: 1.832(D) HE2 :: 1.832(D) HE3 :: 1.832(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 :: 119.600(D) Ave N Shift Values>> N :: 120.09(3.57) 1.I125 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.99 C Shift Assignments>> C :: 174.600(D) CA :: 61.190(D) CB :: 33.510(D) CG1 :: 26.323 CG2 :: 13.810(D) CD1 :: 8.482(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 :: 7.940(D) HA :: 3.499(D) HB :: 2.153 HG21 :: 0.718(D) HG22 :: 0.718(D) HG23 :: 0.718(D) HD11 :: 0.710(D) HD12 :: 0.710(D) HD13 :: 0.710(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 :: 118.500(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 Q 0.17 L 0.16 K 0.11 H 0.11 E 0.09 I 0.06 R 0.06 M 0.01 HN Overlap>> 1.A103 1.A103 1.Q49 1.Q49 C Shift Assignments>> C :: 176.800(D) CA :: 57.100(D) CB :: 27.570(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 :: 8.168(D) HA :: 4.008(D) HB2 :: 1.898(D) HB3 :: 1.898(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 :: 118.300(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.E127 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.27 R 0.25 C 0.14 Q 0.12 H 0.07 K 0.04 E 0.04 I 0.02 C Shift Assignments>> C :: 174.700(D) CA :: 55.880(D) CB :: 26.940(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 :: 7.918(D) HA :: 3.983(D) HB2 :: 2.039(D) HB3 :: 2.039(D) HG2 :: 0.857(S) 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 :: 116.300(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.94 M 0.03 C 0.01 C Shift Assignments>> C :: 174.948 CA :: 49.510(D) CB :: 18.740(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.354(D) HA :: 4.418(D) HB1 :: 1.417(D) HB2 :: 1.417(D) HB3 :: 1.417(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.100(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.7 C 0.12 D 0.06 Y 0.03 F 0.02 M 0.01 E 0.01 L 0.01 C Shift Assignments>> C :: 173.400(D) CA :: 51.410(D) CB :: 37.700(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 :: 7.871(D) HA :: 4.502(D) HB2 :: 2.485(D) HB3 :: 2.849(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 :: 117.400(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.79 I 0.14 M 0.06 C Shift Assignments>> C :: 175.300(D) CA :: 60.710(D) CB :: 35.810(D) CG2 :: 14.890(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 :: 8.384(D) HA :: 3.917(D) HB :: 1.990(D) HG21 :: 0.927(D) HG22 :: 0.927(D) HG23 :: 0.927(D) HD11 :: 0.877(D) HD12 :: 0.877(D) HD13 :: 0.877(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 :: 128.000(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.68 C 0.16 D 0.03 M 0.03 Y 0.02 F 0.02 E 0.01 C Shift Assignments>> C :: 175.600(D) CA :: 51.220(D) CB :: 37.230(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 :: 8.281(D) HA :: 4.550(D) HB2 :: 2.636(D) HB3 :: 3.095(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 :: 116.800(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.68 L 0.17 R 0.05 C 0.03 F 0.01 D 0.01 Y 0.01 HN Overlap>> 1.G59 1.G59 C Shift Assignments>> C :: 172.600(D) CA :: 44.850(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.575(D) HA2 :: 3.968(D) HA3 :: 3.968(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.500(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D133 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.71 C 0.13 D 0.05 Y 0.02 F 0.02 M 0.01 E 0.01 C Shift Assignments>> C :: 174.900(D) CA :: 50.990(D) CB :: 37.590(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 :: 8.326(D) HA :: 4.464(D) HB2 :: 2.493(D) HB3 :: 2.931(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 :: 120.800(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.38 L 0.29 D 0.07 K 0.06 F 0.06 G 0.03 Y 0.03 C 0.03 I 0.01 C Shift Assignments>> C :: 170.200(D) CA :: 43.050(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.310(D) HA2 :: 3.415(D) HA3 :: 4.037(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.900(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.63 C 0.13 H 0.07 R 0.05 M 0.03 Q 0.03 K 0.01 E 0.01 C Shift Assignments>> C :: 172.100(D) CA :: 50.530(D) CB :: 30.020(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 :: 7.937(D) HA :: 4.860(D) HB2 :: 1.950(D) HB3 :: 1.950(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 :: 115.400(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V136 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.66 V 0.19 M 0.08 I 0.04 C Shift Assignments>> C :: 173.200(D) CA :: 59.100(D) CB :: 30.920(D) CG1 :: 19.880(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.112(D) HA :: 5.190(D) HB :: 2.303(D) HG11 :: 0.912(D) HG12 :: 0.912(D) HG13 :: 0.912(D) HG21 :: 0.912(D) HG22 :: 0.912(D) HG23 :: 0.912(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 :: 125.500(D) Ave N Shift Values>> N :: 121.14(4.54) 1.N137 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.51 C 0.27 N 0.13 M 0.03 P 0.02 C Shift Assignments>> C :: 172.200(D) CA :: 48.460(D) CB :: 35.690(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 :: 9.509(D) HA :: 5.232(D) HB2 :: 3.260(D) HB3 :: 3.260(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 :: 129.000(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y138 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.57 C 0.12 R 0.11 F 0.07 L 0.06 Y 0.04 I 0.01 HN Overlap>> 1.D2 1.D2 1.M36 1.M36 C Shift Assignments>> C :: 173.500(D) CA :: 60.030(D) CB :: 44.550 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 :: 8.420(D) HA :: 3.424(D) HB2 :: 2.579 HB3 :: 2.579 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 :: 118.400(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E139 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.23 C 0.19 L 0.18 K 0.12 Q 0.08 I 0.08 H 0.05 E 0.03 C Shift Assignments>> C :: 177.900(D) CA :: 57.740(D) CB :: 26.390(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 :: 8.066(D) HA :: 3.641(D) HB2 :: 1.994(D) HB3 :: 1.994(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 :: 118.400(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E140 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.24 L 0.24 Q 0.13 C 0.13 H 0.08 K 0.06 E 0.05 I 0.02 C Shift Assignments>> C :: 176.700(D) CA :: 55.900(D) CB :: 27.200(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 :: 8.728(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 :: 119.900(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F141 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 Y 0.21 I 0.17 E 0.16 F 0.14 M 0.02 C Shift Assignments>> C :: 174.200(D) CA :: 58.960(D) CB :: 37.270(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.920(D) HA :: 3.984(D) HB2 :: 3.355(D) HB3 :: 3.355(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.600(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V142 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.66 C 0.27 I 0.06 C Shift Assignments>> C :: 176.900(D) CA :: 64.430(D) CB :: 35.139 CG1 :: 20.390(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 :: 8.536(D) HA :: 3.121(D) HB :: 1.889(D) HG11 :: 0.504(D) HG12 :: 0.504(D) HG13 :: 0.504(D) HG21 :: 0.504(D) HG22 :: 0.504(D) HG23 :: 0.504(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 :: 119.300(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q143 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 Q 0.16 L 0.14 C 0.13 K 0.11 H 0.1 E 0.08 I 0.03 M 0.01 C Shift Assignments>> C :: 175.300(D) CA :: 56.260(D) CB :: 27.756 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 :: 7.404(D) HA :: 3.851 HB2 :: 2.125 HB3 :: 2.125 HE21 :: 7.700 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 :: 118.200(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M144 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.6 M 0.32 A 0.03 I 0.03 HN Overlap>> 1.M51 1.M51 C Shift Assignments>> C :: 175.400(D) CA :: 55.500(D) CB :: 30.460 CE :: 14.880(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 :: 7.878(D) HA :: 4.107(D) HB2 :: 2.054 HB3 :: 2.054 HE1 :: 1.960(D) HE2 :: 1.960(D) HE3 :: 1.960(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 :: 119.400(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M145 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 A 0.18 M 0.14 I 0.02 C Shift Assignments>> C :: 174.900(D) CA :: 52.740(D) CB :: 37.131 CE :: 14.590(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 :: 7.852(D) HA :: 4.281(D) HE1 :: 1.786(D) HE2 :: 1.786(D) HE3 :: 1.786(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 :: 115.000(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T146 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 S 0.27 T 0.22 A 0.02 C Shift Assignments>> C :: 171.600(D) CA :: 59.830(D) CB :: 67.510(D) CG2 :: 18.790(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 :: 7.571(D) HA :: 4.306(D) HB :: 4.232(D) HG21 :: 1.153(D) HG22 :: 1.153(D) HG23 :: 1.153(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 :: 111.100(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A147 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.81 M 0.17 C Shift Assignments>> C :: 174.000(D) CA :: 50.190(D) CB :: 16.480(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.723(D) HA :: 4.300(D) HB1 :: 1.386(D) HB2 :: 1.386(D) HB3 :: 1.386(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.300(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K148 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.15 L 0.12 M 0.1 H 0.08 Q 0.07 N 0.07 R 0.07 K 0.06 A 0.06 C 0.05 E 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> CA :: 54.960(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 :: 7.701(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.500(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.CA1 Overall Status: Residue type CA not supported. 3.4DY1 Overall Status: Residue type 4DY not supported. ########################################################################### Overall Results: #Consistent: 0 #Clerical: 136 #Suspicious: 8 #Anomalous: 2 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 146 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 148 #Suspicious: 0 C Shift Results: #Consistent: 23 #Duplicate: 446 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 H Shift Results: #Consistent: 44 #Duplicate: 622 #Unknown: 0 #Suspicious: 8 #Anomalous: 3 N Shift Results: #Consistent: 0 #Duplicate: 145 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.A1 C = 174.500(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.2823e-01 1.A1 CA = 50.260(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.4579e-01 1.A1 CB = 16.560(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.8064e-01 1.A1 HA = 4.251(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.8368e-01 1.A1 HB1 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.A1 HB2 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.A1 HB3 = 1.367(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.4787e-01 1.D2 C = 173.000(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.2033e-02 1.D2 CA = 52.020(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.8842e-01 1.D2 CB = 38.820(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.0351e-01 1.D2 H = 8.311(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.9862e-01 1.D2 HA = 4.614(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.4021e-01 1.D2 HB2 = 2.550(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.1321e-01 1.D2 HB3 = 2.680(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4306e-01 1.D2 N = 118.400(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.5996e-01 1.Q3 C = 173.000(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.9614e-02 1.Q3 CA = 52.910(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.7214e-02 1.Q3 CB = 27.150(D), Expected = 29.19, Std = 1.8200, ChiSquare = 2.6234e-01 1.Q3 H = 8.321(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.6408e-01 1.Q3 HA = 4.354(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.4860e-01 1.Q3 HB2 = 2.027(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.2670e-01 1.Q3 HB3 = 2.027(D), Expected = 2.02, Std = 0.2800, ChiSquare = 9.8006e-01 1.Q3 N = 119.760(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.7119e-01 1.L4 C = 175.100(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.3981e-01 1.L4 CA = 51.790(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.2158e-02 1.L4 CB = 40.860(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.4054e-01 1.L4 CD1 = 24.450(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.6516e-01 1.L4 H = 8.268(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.5338e-01 1.L4 HA = 4.650(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.8260e-01 1.L4 HB2 = 1.490(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.2413e-01 1.L4 HB3 = 1.728(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.6341e-01 1.L4 HD11 = 0.923(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3667e-01 1.L4 HD12 = 0.923(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3667e-01 1.L4 HD13 = 0.923(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.3667e-01 1.L4 N = 123.200(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.3115e-01 1.T5 C = 172.800(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.2284e-01 1.T5 CA = 57.880(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.3802e-02 1.T5 CB = 68.480(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.4316e-01 1.T5 H = 8.682(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.7591e-01 1.T5 HA = 4.754(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.4021e-01 1.T5 HB = 4.448(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.9955e-01 1.T5 N = 113.000(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.1042e-01 1.E6 C = 176.800(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.7136e-01 1.E6 CA = 57.430(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.5803e-01 1.E6 CB = 26.520(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.2451e-02 1.E6 H = 8.990(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.6329e-01 1.E6 HA = 3.963(D), Expected = 4.25, Std = 0.4100, ChiSquare = 4.8393e-01 1.E6 HB2 = 2.033(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.5064e-01 1.E6 HB3 = 2.033(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.5169e-01 1.E6 N = 120.500(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6104e-01 1.E7 C = 176.500(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.4951e-01 1.E7 CA = 57.380(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.7710e-01 1.E7 CB = 26.430(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.7398e-02 1.E7 H = 8.668(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.6672e-01 1.E7 HA = 4.069(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.5888e-01 1.E7 HB2 = 2.005(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.4306e-01 1.E7 HB3 = 2.005(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.4800e-01 1.E7 N = 119.600(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.5848e-01 1.Q8 C = 175.700(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.5442e-01 1.Q8 CA = 55.950(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.7203e-01 1.Q8 CB = 26.810(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.9098e-01 1.Q8 H = 7.721(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.9769e-01 1.Q8 HA = 3.869(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.6210e-01 1.Q8 HB2 = 1.686(D), Expected = 2.05, Std = 0.2500, ChiSquare = 1.4539e-01 1.Q8 HB3 = 1.686(D), Expected = 2.02, Std = 0.2800, ChiSquare = 2.3293e-01 1.Q8 N = 120.100(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.5348e-01 1.I9 C = 175.100(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.9607e-01 1.I9 CA = 63.530(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.7373e-01 1.I9 CB = 35.080(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.8845e-02 1.I9 CG2 = 14.920(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.4970e-02 1.I9 CD1 = 10.450(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.4354e-02 1.I9 H = 8.373(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.9122e-01 1.I9 HA = 3.712(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.0332e-01 1.I9 HB = 1.949(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.6006e-01 1.I9 HG21 = 1.096(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2728e-01 1.I9 HG22 = 1.096(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2728e-01 1.I9 HG23 = 1.096(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2728e-01 1.I9 HD11 = 0.844(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.7172e-01 1.I9 HD12 = 0.844(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.7172e-01 1.I9 HD13 = 0.844(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.7172e-01 1.I9 N = 119.600(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.6387e-01 1.A10 C = 178.400(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.5667e-01 1.A10 CA = 52.790(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5969e-01 1.A10 CB = 15.360(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.6094e-02 1.A10 H = 7.984(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1885e-01 1.A10 HA = 4.011(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.7146e-01 1.A10 HB1 = 1.507(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.4595e-01 1.A10 HB2 = 1.507(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.4595e-01 1.A10 HB3 = 1.507(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.4595e-01 1.A10 N = 121.300(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.8562e-01 1.E11 C = 177.900(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.9736e-01 1.E11 CA = 56.670(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.5580e-01 1.E11 CB = 26.500(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.1281e-02 1.E11 H = 7.779(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.5036e-01 1.E11 HA = 4.147(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.0164e-01 1.E11 HB2 = 1.976(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.3404e-01 1.E11 HB3 = 1.976(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.5146e-01 1.E11 N = 119.500(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.3671e-01 1.F12 C = 176.100(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.3257e-01 1.F12 CA = 56.610(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.6733e-01 1.F12 CB = 35.280(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.4222e-02 1.F12 H = 8.562(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.7905e-01 1.F12 HA = 5.020(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.9384e-01 1.F12 HB2 = 3.442(D), Expected = 3.00, Std = 0.3700, ChiSquare = 2.3225e-01 1.F12 HB3 = 3.442(D), Expected = 2.93, Std = 0.4000, ChiSquare = 2.0054e-01 1.F12 HD1 = 8.993(A), Expected = 7.06, Std = 0.3100, ChiSquare = 4.5038e-10 1.F12 HD2 = 8.993(A), Expected = 7.06, Std = 0.3100, ChiSquare = 4.5038e-10 1.F12 N = 120.200(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.5231e-01 1.K13 C = 176.700(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.7607e-01 1.K13 CA = 57.520(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.9556e-01 1.K13 CB = 29.310(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.0576e-02 1.K13 H = 9.161(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.0559e-01 1.K13 HA = 3.989(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.2306e-01 1.K13 HB2 = 1.918(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.8095e-01 1.K13 HB3 = 1.918(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.0973e-01 1.K13 N = 123.500(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.1578e-01 1.E14 C = 176.800(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.7136e-01 1.E14 CA = 56.730(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.7772e-01 1.E14 CB = 26.600(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.7417e-02 1.E14 H = 7.786(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.5651e-01 1.E14 HA = 4.125(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.6046e-01 1.E14 HB2 = 2.203(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.8352e-01 1.E14 HB3 = 2.203(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.5440e-01 1.E14 N = 120.400(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3816e-01 1.A15 C = 176.400(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.2928e-01 1.A15 CA = 52.590(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.8118e-01 1.A15 CB = 15.540(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.7937e-02 1.A15 H = 7.981(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1511e-01 1.A15 HA = 4.283(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.5831e-01 1.A15 HB1 = 1.941(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.3022e-02 1.A15 HB2 = 1.941(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.3022e-02 1.A15 HB3 = 1.941(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.3022e-02 1.A15 N = 122.600(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.5875e-01 1.F16 C = 174.600(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.8029e-01 1.F16 CA = 59.360(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.1845e-01 1.F16 CB = 37.040(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.5810e-01 1.F16 H = 8.796(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.4481e-01 1.F16 HA = 3.206(D), Expected = 4.63, Std = 0.5700, ChiSquare = 1.2481e-02 1.F16 N = 119.400(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.0166e-01 1.S17 C = 172.400(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.9681e-01 1.S17 CA = 58.820(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6147e-01 1.S17 CB = 60.680(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.5022e-02 1.S17 H = 7.898(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.1734e-01 1.S17 HA = 4.028(D), Expected = 4.48, Std = 0.4000, ChiSquare = 2.5848e-01 1.S17 N = 112.600(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.9581e-01 1.L18 C = 175.300(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9336e-01 1.L18 CA = 54.490(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.9575e-01 1.L18 CB = 38.870(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.7282e-02 1.L18 H = 7.426(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.1612e-01 1.L18 HA = 3.995(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.8926e-01 1.L18 N = 121.000(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.2547e-01 1.F19 C = 174.100(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.0713e-01 1.F19 CA = 56.640(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.7527e-01 1.F19 CB = 38.250(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.0511e-01 1.F19 H = 7.309(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.4437e-01 1.F19 N = 115.200(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.0912e-01 1.D20 C = 174.500(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.7761e-01 1.D20 CA = 49.720(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.4354e-02 1.D20 CB = 36.200(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.8661e-03 1.D20 H = 7.814(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.9246e-01 1.D20 HA = 4.540(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.7584e-01 1.D20 HB2 = 1.497(S), Expected = 2.72, Std = 0.2600, ChiSquare = 2.5531e-06 1.D20 HB3 = 2.363(D), Expected = 2.66, Std = 0.2800, ChiSquare = 2.8882e-01 1.D20 N = 117.700(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.4472e-01 1.K21 C = 175.500(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.6868e-01 1.K21 CA = 55.890(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.2993e-01 1.K21 CB = 30.060(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.2510e-01 1.K21 H = 7.652(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.6990e-01 1.K21 HA = 3.954(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.7265e-01 1.K21 HB2 = 1.868(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.2484e-01 1.K21 HB3 = 1.868(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.3545e-01 1.K21 N = 124.400(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.7422e-01 1.D22 C = 175.000(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.2371e-01 1.D22 CA = 50.130(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4684e-02 1.D22 CB = 36.910(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.4261e-02 1.D22 H = 8.056(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.6144e-01 1.D22 HA = 4.585(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.8753e-01 1.D22 HB2 = 2.622(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.0623e-01 1.D22 HB3 = 3.050(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.6366e-01 1.D22 N = 113.900(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.0342e-02 1.G23 C = 172.300(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.0366e-01 1.G23 CA = 44.590(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.7060e-01 1.G23 H = 7.660(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.0265e-01 1.G23 HA2 = 3.853(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.5184e-01 1.G23 HA3 = 4.144(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.0960e-01 1.G23 N = 109.200(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.0334e-01 1.D24 C = 174.200(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.0870e-01 1.D24 CA = 49.970(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.0065e-02 1.D24 CB = 35.090(S), Expected = 40.88, Std = 1.6200, ChiSquare = 3.5147e-04 1.D24 H = 8.052(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.5644e-01 1.D24 HA = 4.617(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.3276e-01 1.D24 HB2 = 2.636(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.4664e-01 1.D24 HB3 = 3.299(D), Expected = 2.66, Std = 0.2800, ChiSquare = 2.2481e-02 1.D24 N = 118.600(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.9536e-01 1.G25 C = 170.600(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.1971e-02 1.G25 CA = 43.160(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.0219e-01 1.G25 H = 10.570(S), Expected = 8.33, Std = 0.6500, ChiSquare = 5.6863e-04 1.G25 HA2 = 3.476(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.8183e-01 1.G25 HA3 = 4.193(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.2842e-01 1.G25 N = 113.400(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.3513e-01 1.T26 C = 170.200(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3667e-02 1.T26 CA = 57.170(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.1199e-02 1.T26 CB = 69.920(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.0721e-01 1.T26 CG2 = 19.000(D), Expected = 21.55, Std = 1.1100, ChiSquare = 2.1602e-02 1.T26 H = 7.661(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.5037e-01 1.T26 HA = 5.271(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.1108e-02 1.T26 HB = 3.836(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.1148e-01 1.T26 HG21 = 1.021(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.0488e-01 1.T26 HG22 = 1.021(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.0488e-01 1.T26 HG23 = 1.021(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.0488e-01 1.T26 N = 109.100(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.8334e-01 1.I27 C = 173.400(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.0194e-01 1.I27 CA = 57.820(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5731e-01 1.I27 CB = 36.720(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.4438e-01 1.I27 CG2 = 15.130(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.7613e-02 1.I27 CD1 = 12.690(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.5768e-01 1.I27 H = 9.766(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.8867e-02 1.I27 HA = 4.971(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.5780e-01 1.I27 HB = 1.806(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.2856e-01 1.I27 HG21 = 0.862(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3330e-01 1.I27 HG22 = 0.862(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3330e-01 1.I27 HG23 = 0.862(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.3330e-01 1.I27 HD11 = 0.263(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.5045e-01 1.I27 HD12 = 0.263(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.5045e-01 1.I27 HD13 = 0.263(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.5045e-01 1.I27 N = 127.100(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.8758e-01 1.T28 C = 173.900(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.1613e-01 1.T28 CA = 56.980(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.3056e-02 1.T28 CB = 69.730(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.0000e+00 1.T28 H = 8.458(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.2513e-01 1.T28 HA = 4.802(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.7616e-01 1.T28 N = 116.500(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.2014e-01 1.T29 C = 174.500(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.8187e-01 1.T29 CA = 63.940(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.0663e-01 1.T29 CB = 65.170(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.1492e-03 1.T29 CG2 = 20.730(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.6007e-01 1.T29 H = 9.066(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.8278e-01 1.T29 HA = 4.169(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.4435e-01 1.T29 HB = 3.781(D), Expected = 4.17, Std = 0.3300, ChiSquare = 2.3848e-01 1.T29 HG21 = 1.255(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1707e-01 1.T29 HG22 = 1.255(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1707e-01 1.T29 HG23 = 1.255(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1707e-01 1.T29 N = 112.900(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.9575e-01 1.K30 C = 177.200(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.7948e-01 1.K30 CA = 56.530(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4860e-01 1.K30 CB = 29.960(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.1186e-01 1.K30 H = 7.664(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.8067e-01 1.K30 HA = 4.111(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.1783e-01 1.K30 HB2 = 1.831(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.3835e-01 1.K30 HB3 = 1.831(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.3609e-01 1.K30 N = 120.800(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.4713e-01 1.E31 C = 176.500(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.4951e-01 1.E31 CA = 56.580(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.2329e-01 1.E31 CB = 27.160(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.7524e-02 1.E31 H = 7.635(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.3881e-01 1.E31 HA = 4.065(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.5183e-01 1.E31 N = 121.400(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.3385e-01 1.L32 C = 176.300(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.2748e-01 1.L32 CA = 55.410(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.2146e-01 1.L32 CB = 39.970(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.1325e-01 1.L32 H = 8.699(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.7058e-01 1.L32 HA = 4.082(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.1259e-01 1.L32 HB2 = 1.505(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.5746e-01 1.L32 HB3 = 1.863(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.4070e-01 1.L32 N = 120.600(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4664e-01 1.G33 C = 172.500(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.6617e-01 1.G33 CA = 45.720(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.8246e-01 1.G33 H = 8.616(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.5994e-01 1.G33 HA2 = 3.563(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.7133e-01 1.G33 HA3 = 3.966(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.5843e-01 1.G33 N = 105.600(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.9295e-01 1.T34 C = 174.500(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.8187e-01 1.T34 CA = 64.250(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.3317e-01 1.T34 CB = 66.100(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.5948e-02 1.T34 CG2 = 19.010(D), Expected = 21.55, Std = 1.1100, ChiSquare = 2.2121e-02 1.T34 H = 7.867(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.4743e-01 1.T34 HA = 3.913(D), Expected = 4.46, Std = 0.4800, ChiSquare = 2.5446e-01 1.T34 HB = 4.320(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.4944e-01 1.T34 HG21 = 1.260(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.0185e-01 1.T34 HG22 = 1.260(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.0185e-01 1.T34 HG23 = 1.260(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.0185e-01 1.T34 N = 118.000(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.8702e-01 1.V35 C = 176.500(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.4325e-01 1.V35 CA = 63.630(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.9019e-01 1.V35 CB = 28.120(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.0012e-02 1.V35 CG1 = 20.310(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.8559e-01 1.V35 H = 7.613(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.1228e-01 1.V35 HA = 3.458(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.0692e-01 1.V35 HG11 = 0.647(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.8153e-01 1.V35 HG12 = 0.647(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.8153e-01 1.V35 HG13 = 0.647(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.8153e-01 1.V35 HG21 = 0.647(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8477e-01 1.V35 HG22 = 0.647(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8477e-01 1.V35 HG23 = 0.647(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.8477e-01 1.V35 N = 122.100(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.3253e-01 1.M36 C = 176.500(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.7831e-01 1.M36 CA = 56.420(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.8944e-01 1.M36 H = 8.440(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.6418e-01 1.M36 HA = 4.095(D), Expected = 4.41, Std = 0.4800, ChiSquare = 5.1166e-01 1.M36 HB2 = 1.842(D), Expected = 2.03, Std = 0.3400, ChiSquare = 5.8030e-01 1.M36 HB3 = 1.993(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.9296e-01 1.M36 N = 118.400(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.3594e-01 1.R37 C = 178.500(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.0322e-01 1.R37 CA = 56.420(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.7957e-01 1.R37 H = 8.474(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.0127e-01 1.R37 HA = 4.801(D), Expected = 4.30, Std = 0.4600, ChiSquare = 2.7610e-01 1.R37 HB2 = 1.938(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.8359e-01 1.R37 HB3 = 1.938(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.2496e-01 1.R37 N = 119.000(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.2475e-01 1.S38 C = 172.200(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.5943e-01 1.S38 CA = 58.930(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.1919e-01 1.S38 CB = 60.200(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.4998e-02 1.S38 H = 7.899(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.1843e-01 1.S38 HA = 4.380(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.0259e-01 1.S38 HB2 = 4.085(D), Expected = 3.88, Std = 0.2500, ChiSquare = 4.1222e-01 1.S38 HB3 = 4.085(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.8410e-01 1.S38 N = 118.800(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.7405e-01 1.L39 C = 174.800(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6870e-01 1.L39 CA = 51.930(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.3203e-02 1.L39 H = 7.364(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.8276e-01 1.L39 HA = 4.495(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.0964e-01 1.L39 HB2 = 1.829(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.1950e-01 1.L39 HB3 = 1.829(D), Expected = 1.52, Std = 0.3600, ChiSquare = 3.9071e-01 1.L39 N = 120.600(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4664e-01 1.G40 C = 171.700(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.4840e-01 1.G40 CA = 42.970(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.5713e-02 1.G40 H = 7.862(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.7153e-01 1.G40 HA2 = 3.769(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.8696e-01 1.G40 HA3 = 4.235(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.6525e-01 1.G40 N = 106.800(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.5833e-01 1.Q41 C = 171.400(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.1804e-02 1.Q41 CA = 51.890(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.8749e-02 1.Q41 CB = 28.080(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.4193e-01 1.Q41 H = 7.788(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.6404e-01 1.Q41 HA = 4.480(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.3317e-01 1.Q41 N = 118.400(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.7896e-01 1.N42 CA = 48.620(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.8701e-03 1.N42 H = 8.665(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.0594e-01 1.N42 HA = 5.193(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.4629e-01 1.N42 N = 116.300(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.1401e-01 1.P43 C = 175.100(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.7452e-01 1.P43 CA = 59.780(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.9516e-02 1.P43 CB = 29.390(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.7092e-02 1.P43 HA = 4.735(D), Expected = 4.40, Std = 0.3300, ChiSquare = 3.1003e-01 1.P43 HB2 = 1.930(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.6823e-01 1.P43 HB3 = 2.219(D), Expected = 2.00, Std = 0.3600, ChiSquare = 5.4297e-01 1.T44 C = 172.600(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.7034e-01 1.T44 CA = 57.830(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.0079e-02 1.T44 CB = 68.490(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.4681e-01 1.T44 H = 8.702(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.5617e-01 1.T44 HA = 4.707(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.0684e-01 1.T44 HB = 4.431(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.2900e-01 1.T44 N = 112.900(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.9575e-01 1.E45 C = 176.300(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.7005e-01 1.E45 CA = 57.460(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.4659e-01 1.E45 CB = 26.420(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.6869e-02 1.E45 H = 8.789(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.3659e-01 1.E45 HA = 3.975(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.0239e-01 1.E45 HB2 = 2.031(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.5823e-01 1.E45 HB3 = 2.031(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.5852e-01 1.E45 N = 120.800(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.7020e-01 1.A46 C = 177.700(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.8502e-01 1.A46 CA = 52.410(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.1236e-01 1.A46 CB = 15.650(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.6348e-02 1.A46 H = 8.241(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4552e-01 1.A46 HA = 4.089(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.9754e-01 1.A46 HB1 = 1.382(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.0205e-01 1.A46 HB2 = 1.382(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.0205e-01 1.A46 HB3 = 1.382(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.0205e-01 1.A46 N = 120.700(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.7480e-01 1.E47 C = 177.500(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.4664e-01 1.E47 CA = 56.410(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.6327e-01 1.E47 CB = 27.060(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.6324e-02 1.E47 H = 7.682(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.7207e-01 1.E47 HA = 4.002(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.4526e-01 1.E47 HB2 = 1.872(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.8096e-01 1.E47 HB3 = 2.327(D), Expected = 1.99, Std = 0.2300, ChiSquare = 1.4286e-01 1.E47 N = 118.900(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.1102e-01 1.L48 C = 175.900(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8197e-01 1.L48 CA = 55.270(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6948e-01 1.L48 CB = 39.740(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.7162e-01 1.L48 H = 8.169(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2523e-01 1.L48 HA = 4.061(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.8159e-01 1.L48 N = 120.600(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4664e-01 1.Q49 C = 175.900(D), Expected = 176.31, Std = 1.9500, ChiSquare = 8.3347e-01 1.Q49 CA = 55.970(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.7919e-01 1.Q49 CB = 25.520(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.3749e-02 1.Q49 H = 8.179(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.4460e-01 1.Q49 HA = 3.827(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.1402e-01 1.Q49 HB2 = 2.158(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.6574e-01 1.Q49 HB3 = 2.158(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.2211e-01 1.Q49 N = 118.200(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.3875e-01 1.D50 C = 175.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7510e-01 1.D50 CA = 54.950(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.9809e-01 1.D50 CB = 37.790(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.6468e-02 1.D50 H = 8.037(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.3786e-01 1.D50 HA = 4.383(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.1771e-01 1.D50 N = 119.900(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.4594e-01 1.M51 C = 176.200(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.9236e-01 1.M51 CA = 56.710(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.8788e-01 1.M51 CB = 30.570(D), Expected = 32.99, Std = 2.2400, ChiSquare = 2.7998e-01 1.M51 CE = 14.570(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.1359e-01 1.M51 H = 7.855(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.9968e-01 1.M51 HA = 4.028(D), Expected = 4.41, Std = 0.4800, ChiSquare = 4.2613e-01 1.M51 HB2 = 1.969(D), Expected = 2.03, Std = 0.3400, ChiSquare = 8.5761e-01 1.M51 HB3 = 1.969(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.5075e-01 1.M51 HE1 = 1.978(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.4829e-01 1.M51 HE2 = 1.978(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.4829e-01 1.M51 HE3 = 1.978(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.4829e-01 1.M51 N = 119.300(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.2487e-01 1.I52 C = 175.100(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.9607e-01 1.I52 CA = 62.220(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.1995e-01 1.I52 CB = 39.330(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.2894e-01 1.I52 CG2 = 13.550(D), Expected = 17.53, Std = 1.3600, ChiSquare = 3.4283e-03 1.I52 CD1 = 10.490(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.8327e-02 1.I52 H = 7.701(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.9451e-01 1.I52 HA = 3.489(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.1723e-01 1.I52 HB = 1.931(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.0258e-01 1.I52 HG21 = 0.676(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I52 HG22 = 0.676(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I52 HG23 = 0.676(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.2773e-01 1.I52 HD11 = 0.717(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9848e-01 1.I52 HD12 = 0.717(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9848e-01 1.I52 HD13 = 0.717(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.9848e-01 1.I52 N = 118.200(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.4625e-01 1.N53 C = 174.800(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.9288e-01 1.N53 CA = 53.290(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.9421e-01 1.N53 CB = 35.440(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.4470e-02 1.N53 H = 8.529(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.6418e-01 1.N53 HA = 4.361(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.9071e-01 1.N53 HB2 = 2.928(D), Expected = 2.81, Std = 0.3100, ChiSquare = 7.0347e-01 1.N53 HB3 = 2.928(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.8961e-01 1.N53 N = 117.700(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.6021e-01 1.E54 C = 175.000(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.3757e-01 1.E54 CA = 56.240(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.0533e-01 1.E54 CB = 27.830(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.0500e-01 1.E54 H = 7.573(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.9947e-01 1.E54 HA = 4.021(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.7648e-01 1.E54 HB2 = 2.076(D), Expected = 2.02, Std = 0.2100, ChiSquare = 7.8973e-01 1.E54 HB3 = 2.076(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.0847e-01 1.E54 N = 116.400(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.1982e-01 1.V55 C = 173.100(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8473e-01 1.V55 CA = 58.090(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2394e-01 1.V55 CG1 = 16.890(S), Expected = 21.49, Std = 1.3600, ChiSquare = 7.1868e-04 1.V55 H = 7.204(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.0504e-01 1.V55 HA = 4.446(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.5894e-01 1.V55 HB = 2.388(D), Expected = 1.98, Std = 0.3200, ChiSquare = 2.0231e-01 1.V55 HG11 = 0.888(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.2348e-01 1.V55 HG12 = 0.888(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.2348e-01 1.V55 HG13 = 0.888(D), Expected = 0.83, Std = 0.2600, ChiSquare = 8.2348e-01 1.V55 HG21 = 0.888(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.5330e-01 1.V55 HG22 = 0.888(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.5330e-01 1.V55 HG23 = 0.888(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.5330e-01 1.V55 N = 108.400(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.0135e-03 1.D56 C = 173.351(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.1459e-02 1.D56 CA = 51.050(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.2957e-02 1.D56 CB = 37.480(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.5838e-02 1.D56 H = 7.649(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.5443e-01 1.D56 HA = 4.638(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.8076e-01 1.D56 HB2 = 2.568(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.5881e-01 1.D56 HB3 = 2.742(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.6963e-01 1.D56 N = 126.900(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.0541e-01 1.A57 C = 176.000(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.1399e-01 1.A57 CA = 51.690(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.6397e-01 1.A57 CB = 16.900(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.4891e-01 1.A57 H = 8.458(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.6720e-01 1.A57 HA = 4.182(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.5929e-01 1.A57 HB1 = 1.509(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.4084e-01 1.A57 HB2 = 1.509(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.4084e-01 1.A57 HB3 = 1.509(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.4084e-01 1.A57 N = 131.900(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.4319e-02 1.D58 C = 175.200(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.9289e-01 1.D58 CA = 50.040(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.1984e-02 1.D58 CB = 37.200(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.3110e-02 1.D58 H = 8.125(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.4975e-01 1.D58 HA = 4.611(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.4768e-01 1.D58 HB2 = 2.665(D), Expected = 2.72, Std = 0.2600, ChiSquare = 8.3247e-01 1.D58 HB3 = 3.038(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.7702e-01 1.D58 N = 113.800(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.5962e-02 1.G59 C = 172.500(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.6617e-01 1.G59 CA = 44.660(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.0661e-01 1.G59 H = 7.550(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.3014e-01 1.G59 HA2 = 3.853(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.5184e-01 1.G59 HA3 = 3.853(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.9892e-01 1.G59 N = 108.400(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.4279e-01 1.N60 C = 174.800(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.9288e-01 1.N60 CA = 51.180(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.0936e-01 1.N60 CB = 37.840(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.1499e-01 1.N60 H = 8.356(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.7974e-01 1.N60 HA = 4.487(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.1122e-01 1.N60 HB2 = 2.432(D), Expected = 2.81, Std = 0.3100, ChiSquare = 2.2271e-01 1.N60 HB3 = 3.043(D), Expected = 2.75, Std = 0.3300, ChiSquare = 3.7461e-01 1.N60 N = 120.600(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.7859e-01 1.G61 C = 171.100(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.4064e-01 1.G61 CA = 42.830(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.0027e-02 1.G61 H = 10.610(S), Expected = 8.33, Std = 0.6500, ChiSquare = 4.5201e-04 1.G61 HA2 = 3.668(D), Expected = 3.97, Std = 0.3700, ChiSquare = 4.1438e-01 1.G61 HA3 = 4.356(D), Expected = 3.90, Std = 0.3700, ChiSquare = 2.1779e-01 1.G61 N = 113.300(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.4825e-01 1.T62 C = 170.500(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.1707e-02 1.T62 CA = 57.050(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.5919e-02 1.T62 CB = 69.100(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.9912e-01 1.T62 CG2 = 19.840(D), Expected = 21.55, Std = 1.1100, ChiSquare = 1.2343e-01 1.T62 H = 8.111(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.3518e-01 1.T62 HA = 4.756(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.3745e-01 1.T62 HB = 4.003(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.1281e-01 1.T62 HG21 = 1.093(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3808e-01 1.T62 HG22 = 1.093(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3808e-01 1.T62 HG23 = 1.093(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.3808e-01 1.T62 N = 112.900(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.9575e-01 1.I63 C = 172.900(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.2443e-01 1.I63 CA = 57.360(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1278e-01 1.I63 CB = 36.860(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.8090e-01 1.I63 CG2 = 15.830(D), Expected = 17.53, Std = 1.3600, ChiSquare = 2.1130e-01 1.I63 CD1 = 11.120(D), Expected = 13.43, Std = 1.6700, ChiSquare = 1.6659e-01 1.I63 H = 8.905(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.5803e-01 1.I63 HA = 5.152(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.2614e-02 1.I63 HB = 2.045(D), Expected = 1.78, Std = 0.2900, ChiSquare = 3.6083e-01 1.I63 HG21 = 1.202(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.0960e-01 1.I63 HG22 = 1.202(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.0960e-01 1.I63 HG23 = 1.202(D), Expected = 0.77, Std = 0.2700, ChiSquare = 1.0960e-01 1.I63 HD11 = 0.791(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0190e-01 1.I63 HD12 = 0.791(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0190e-01 1.I63 HD13 = 0.791(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0190e-01 1.I63 N = 123.900(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.6861e-01 1.D64 C = 173.700(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.2287e-01 1.D64 CA = 49.470(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.0128e-02 1.D64 CB = 39.650(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.4770e-01 1.D64 H = 8.778(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.1973e-01 1.D64 HA = 5.342(D), Expected = 4.59, Std = 0.3200, ChiSquare = 1.8773e-02 1.D64 HB2 = 2.828(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.7786e-01 1.D64 HB3 = 3.092(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.2287e-01 1.D64 N = 128.200(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.0470e-02 1.F65 CA = 61.020(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.5264e-01 1.F65 H = 8.903(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.5075e-01 1.F65 N = 118.700(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.7546e-01 1.P66 C = 177.400(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.6686e-01 1.P66 CA = 63.960(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.7853e-01 1.P66 CB = 28.060(D), Expected = 31.85, Std = 1.1800, ChiSquare = 1.3188e-03 1.E67 C = 176.100(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.9294e-01 1.E67 CA = 56.070(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.4978e-01 1.E67 CB = 26.750(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8046e-02 1.E67 H = 7.894(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.5992e-01 1.E67 N = 117.600(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.7768e-01 1.F68 C = 174.400(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.0826e-01 1.F68 CA = 58.610(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.3661e-01 1.F68 CB = 37.520(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.3728e-01 1.F68 H = 8.826(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.1749e-01 1.F68 N = 123.500(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.6560e-01 1.L69 C = 176.600(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.4385e-01 1.L69 CA = 55.350(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.9913e-01 1.L69 CB = 38.180(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.8034e-02 1.L69 CD1 = 23.010(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.8216e-01 1.L69 H = 8.321(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8866e-01 1.L69 HA = 3.334(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.5916e-02 1.L69 HD11 = 0.594(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7743e-01 1.L69 HD12 = 0.594(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7743e-01 1.L69 HD13 = 0.594(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.7743e-01 1.L69 N = 119.000(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.6336e-01 1.T70 C = 173.400(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.1716e-01 1.T70 CA = 63.720(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.6249e-01 1.T70 CB = 65.630(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.1892e-02 1.T70 CG2 = 19.540(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.0170e-02 1.T70 H = 7.476(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.1785e-01 1.T70 HA = 4.317(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.6577e-01 1.T70 HB = 3.776(D), Expected = 4.17, Std = 0.3300, ChiSquare = 2.3250e-01 1.T70 HG21 = 1.183(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5169e-01 1.T70 HG22 = 1.183(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5169e-01 1.T70 HG23 = 1.183(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.5169e-01 1.T70 N = 115.500(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.8656e-01 1.M71 C = 175.600(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.8139e-01 1.M71 CA = 56.370(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.0718e-01 1.M71 CE = 14.860(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.6189e-01 1.M71 H = 7.774(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.1794e-01 1.M71 HA = 3.758(D), Expected = 4.41, Std = 0.4800, ChiSquare = 1.7436e-01 1.M71 HE1 = 1.745(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.5260e-01 1.M71 HE2 = 1.745(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.5260e-01 1.M71 HE3 = 1.745(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.5260e-01 1.M71 N = 121.700(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.5200e-01 1.M72 C = 175.900(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.9343e-01 1.M72 CA = 53.200(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.9192e-01 1.M72 CB = 28.520(D), Expected = 32.99, Std = 2.2400, ChiSquare = 4.5985e-02 1.M72 CE = 15.090(D), Expected = 17.07, Std = 1.5800, ChiSquare = 2.1015e-01 1.M72 H = 8.082(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.6672e-01 1.M72 HA = 3.993(D), Expected = 4.41, Std = 0.4800, ChiSquare = 3.8498e-01 1.M72 HE1 = 1.664(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.2321e-01 1.M72 HE2 = 1.664(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.2321e-01 1.M72 HE3 = 1.664(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.2321e-01 1.M72 N = 116.900(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.7156e-01 1.A73 C = 177.200(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.9987e-01 1.A73 CA = 51.970(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.5458e-01 1.A73 CB = 15.740(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.3956e-02 1.A73 H = 8.149(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.3226e-01 1.A73 HA = 4.074(D), Expected = 4.26, Std = 0.4400, ChiSquare = 6.7249e-01 1.A73 HB1 = 1.391(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7470e-01 1.A73 HB2 = 1.391(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7470e-01 1.A73 HB3 = 1.391(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.7470e-01 1.A73 N = 122.300(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.9277e-01 1.R74 C = 175.200(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.5114e-01 1.R74 CA = 55.560(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.0041e-01 1.R74 CB = 27.650(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.5581e-02 1.R74 H = 7.564(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.6778e-01 1.R74 HB2 = 2.088(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.6972e-01 1.R74 HB3 = 2.088(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.4143e-01 1.R74 N = 116.600(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.5374e-01 1.K75 C = 175.100(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.4130e-01 1.K75 CA = 54.730(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.1293e-01 1.K75 H = 7.668(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.8430e-01 1.K75 HA = 4.195(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.6465e-01 1.K75 N = 118.800(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.5063e-01 1.M76 C = 173.900(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.7531e-01 1.M76 CA = 54.010(D), Expected = 56.11, Std = 2.2300, ChiSquare = 3.4634e-01 1.M76 CE = 14.560(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.1215e-01 1.M76 H = 7.861(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.0605e-01 1.M76 HA = 4.331(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.6927e-01 1.M76 HE1 = 2.086(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7004e-01 1.M76 HE2 = 2.086(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7004e-01 1.M76 HE3 = 2.086(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7004e-01 1.M76 N = 118.300(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.1609e-01 1.K77 C = 173.800(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.5561e-01 1.K77 CA = 54.070(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.9050e-01 1.K77 CB = 30.370(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.7397e-01 1.K77 H = 7.797(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.1247e-01 1.K77 HA = 4.298(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.4926e-01 1.K77 HB2 = 1.869(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.2184e-01 1.K77 HB3 = 1.869(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.3281e-01 1.K77 N = 120.200(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.2162e-01 1.D78 C = 173.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.5313e-01 1.D78 CA = 51.900(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.6932e-01 1.D78 CB = 38.510(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.4348e-01 1.D78 H = 8.191(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.3744e-01 1.D78 HA = 4.673(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.9535e-01 1.D78 HB2 = 2.737(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.4787e-01 1.D78 HB3 = 2.737(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.8332e-01 1.D78 N = 121.400(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.4594e-01 1.T79 C = 171.900(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3361e-01 1.T79 CA = 59.510(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.9541e-01 1.T79 CB = 67.090(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.0531e-01 1.T79 CG2 = 19.080(D), Expected = 21.55, Std = 1.1100, ChiSquare = 2.6066e-02 1.T79 H = 8.063(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.7527e-01 1.T79 HA = 4.263(D), Expected = 4.46, Std = 0.4800, ChiSquare = 6.8150e-01 1.T79 HG21 = 1.206(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T79 HG22 = 1.206(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T79 HG23 = 1.206(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.7415e-01 1.T79 N = 114.600(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.6294e-01 1.D80 C = 173.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.5313e-01 1.D80 CA = 51.900(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.6932e-01 1.D80 CB = 38.670(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.7251e-01 1.D80 H = 8.423(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4553e-01 1.D80 HA = 4.712(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.0302e-01 1.D80 HB2 = 2.715(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.8466e-01 1.D80 HB3 = 2.715(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.4427e-01 1.D80 N = 123.100(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.2561e-01 1.S81 C = 172.700(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.6430e-01 1.S81 CA = 56.360(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.5425e-01 1.S81 CB = 61.310(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2485e-02 1.S81 H = 8.357(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.9616e-01 1.S81 HB2 = 4.010(D), Expected = 3.88, Std = 0.2500, ChiSquare = 6.0306e-01 1.S81 HB3 = 4.010(D), Expected = 3.85, Std = 0.2700, ChiSquare = 5.5345e-01 1.S81 N = 116.900(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.6019e-01 1.E82 C = 175.300(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.2075e-01 1.E82 CA = 56.270(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.1539e-01 1.E82 CB = 26.750(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8046e-02 1.E82 H = 8.532(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.3207e-01 1.E82 HA = 4.128(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.6604e-01 1.E82 HB2 = 2.101(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.9971e-01 1.E82 HB3 = 2.101(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.2937e-01 1.E82 N = 122.800(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.4049e-01 1.E83 C = 176.000(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.5549e-01 1.E83 CA = 57.070(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.0479e-01 1.E83 H = 8.365(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.5270e-01 1.E83 HA = 4.034(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.9831e-01 1.E83 HB2 = 2.068(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.1920e-01 1.E83 HB3 = 2.068(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.3451e-01 1.E83 N = 119.400(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.1515e-01 1.E84 C = 177.000(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.4685e-01 1.E84 CA = 56.670(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.5580e-01 1.E84 CB = 26.800(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.2003e-02 1.E84 H = 8.073(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.6313e-01 1.E84 HB2 = 2.150(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.3589e-01 1.E84 HB3 = 2.150(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.8665e-01 1.E84 N = 118.700(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.7133e-01 1.I85 C = 175.300(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.7453e-01 1.I85 CA = 62.130(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.4615e-01 1.I85 CB = 34.500(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.0899e-02 1.I85 CG2 = 16.540(D), Expected = 17.53, Std = 1.3600, ChiSquare = 4.6665e-01 1.I85 CD1 = 10.640(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.4789e-02 1.I85 H = 8.043(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.2744e-01 1.I85 HA = 3.994(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.3978e-01 1.I85 HG21 = 1.102(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.1884e-01 1.I85 HG22 = 1.102(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.1884e-01 1.I85 HG23 = 1.102(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.1884e-01 1.I85 HD11 = 0.757(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9061e-01 1.I85 HD12 = 0.757(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9061e-01 1.I85 HD13 = 0.757(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.9061e-01 1.I85 N = 122.200(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.6273e-01 1.R86 C = 176.700(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.8640e-01 1.R86 CA = 57.360(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.9841e-01 1.R86 CB = 27.050(D), Expected = 30.70, Std = 1.8300, ChiSquare = 4.6094e-02 1.R86 H = 8.415(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.7420e-01 1.R86 N = 121.700(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.0679e-01 1.E87 C = 175.900(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.1888e-01 1.E87 CA = 56.430(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.7023e-01 1.E87 CB = 26.550(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.4259e-02 1.E87 H = 8.056(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.4236e-01 1.E87 HA = 4.109(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.3092e-01 1.E87 HB2 = 2.127(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.1038e-01 1.E87 HB3 = 2.127(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.5141e-01 1.E87 N = 118.600(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.5196e-01 1.A88 C = 176.600(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.9250e-01 1.A88 CA = 52.450(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.2748e-01 1.A88 CB = 15.300(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.2629e-02 1.A88 H = 7.934(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5752e-01 1.A88 HA = 4.218(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.2395e-01 1.A88 HB1 = 1.782(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.6605e-02 1.A88 HB2 = 1.782(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.6605e-02 1.A88 HB3 = 1.782(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.6605e-02 1.A88 N = 122.000(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.2825e-01 1.F89 C = 173.800(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.1560e-01 1.F89 CA = 59.500(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.8059e-01 1.F89 CB = 36.370(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.3263e-02 1.F89 H = 8.537(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.0581e-01 1.F89 HA = 3.151(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.4663e-03 1.F89 N = 118.900(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.1078e-01 1.R90 C = 175.500(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.5395e-01 1.R90 CA = 56.110(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.7510e-01 1.R90 CB = 27.650(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.5581e-02 1.R90 H = 7.656(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.3838e-01 1.R90 HA = 3.864(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.4322e-01 1.R90 HB2 = 1.965(D), Expected = 1.79, Std = 0.2700, ChiSquare = 5.1689e-01 1.R90 HB3 = 1.965(D), Expected = 1.76, Std = 0.2800, ChiSquare = 4.6408e-01 1.R90 N = 115.600(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.5764e-01 1.V91 C = 174.700(D), Expected = 175.62, Std = 1.9000, ChiSquare = 6.2824e-01 1.V91 CA = 63.010(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.5573e-01 1.V91 CG1 = 20.030(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.8303e-01 1.V91 H = 7.496(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.3599e-01 1.V91 HA = 3.487(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.2549e-01 1.V91 HB = 2.132(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.3479e-01 1.V91 HG11 = 0.996(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2317e-01 1.V91 HG12 = 0.996(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2317e-01 1.V91 HG13 = 0.996(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.2317e-01 1.V91 HG21 = 0.996(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.8393e-01 1.V91 HG22 = 0.996(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.8393e-01 1.V91 HG23 = 0.996(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.8393e-01 1.V91 N = 118.300(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.3161e-01 1.F92 C = 174.300(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.7356e-01 1.F92 CA = 57.410(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.9432e-01 1.F92 CB = 37.620(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.5681e-01 1.F92 H = 7.460(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.1130e-01 1.F92 HA = 4.157(D), Expected = 4.63, Std = 0.5700, ChiSquare = 4.0664e-01 1.F92 N = 116.300(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.2080e-01 1.D93 C = 174.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.9137e-01 1.D93 CA = 49.540(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.1182e-02 1.D93 H = 7.821(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.9917e-01 1.D93 HA = 4.504(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.8812e-01 1.D93 HB2 = 2.259(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.6216e-02 1.D93 HB3 = 2.259(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.5210e-01 1.D93 N = 116.900(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.3130e-01 1.K94 C = 175.700(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.3835e-01 1.K94 CA = 56.410(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0610e-01 1.K94 CB = 30.170(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.4104e-01 1.K94 H = 7.689(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.0372e-01 1.K94 HA = 3.888(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.8530e-01 1.K94 HB2 = 1.835(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.2587e-01 1.K94 HB3 = 1.835(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.2495e-01 1.K94 N = 125.900(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.9828e-01 1.D95 C = 175.100(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.5757e-01 1.D95 CA = 50.320(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.1342e-02 1.D95 CB = 36.990(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.6340e-02 1.D95 H = 8.179(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.2131e-01 1.D95 HA = 4.554(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.1043e-01 1.D95 HB2 = 2.622(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.0623e-01 1.D95 HB3 = 3.074(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.3925e-01 1.D95 N = 114.000(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.4925e-02 1.G96 C = 172.500(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.6617e-01 1.G96 CA = 44.500(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.2587e-01 1.G96 H = 7.765(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.8472e-01 1.G96 HA2 = 3.836(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.1723e-01 1.G96 HA3 = 3.836(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.6267e-01 1.G96 N = 109.300(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.2383e-01 1.N97 C = 173.400(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.9617e-01 1.N97 CA = 50.070(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.4929e-02 1.N97 CB = 35.520(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.0691e-02 1.N97 H = 8.302(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.5190e-01 1.N97 HA = 4.644(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.4243e-01 1.N97 HB2 = 2.681(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.7732e-01 1.N97 HB3 = 3.353(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.7659e-02 1.N97 N = 119.600(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.6796e-01 1.G98 C = 169.800(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.0396e-02 1.G98 CA = 42.510(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.4056e-02 1.G98 H = 10.620(S), Expected = 8.33, Std = 0.6500, ChiSquare = 4.2657e-04 1.G98 HA2 = 3.729(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.1482e-01 1.G98 N = 113.000(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.8953e-01 1.Y99 C = 171.900(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.8613e-02 1.Y99 CA = 53.390(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.8966e-02 1.Y99 CB = 40.530(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.7535e-01 1.Y99 H = 7.597(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.2197e-01 1.Y99 HA = 5.036(D), Expected = 4.63, Std = 0.5600, ChiSquare = 4.6845e-01 1.Y99 HB2 = 2.495(D), Expected = 2.91, Std = 0.3700, ChiSquare = 2.6202e-01 1.Y99 HB3 = 2.495(D), Expected = 2.84, Std = 0.3900, ChiSquare = 3.7636e-01 1.Y99 HD1 = 7.946(S), Expected = 6.93, Std = 0.3000, ChiSquare = 7.0747e-04 1.Y99 HD2 = 7.946(S), Expected = 6.93, Std = 0.3000, ChiSquare = 7.0747e-04 1.Y99 N = 115.900(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.7133e-01 1.I100 C = 172.900(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.2443e-01 1.I100 CA = 57.660(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.4051e-01 1.I100 CB = 35.950(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.8460e-01 1.I100 CG2 = 15.340(D), Expected = 17.53, Std = 1.3600, ChiSquare = 1.0733e-01 1.I100 CD1 = 12.810(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1045e-01 1.I100 H = 10.120(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.8123e-03 1.I100 HA = 4.779(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.8478e-01 1.I100 HB = 1.868(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.6155e-01 1.I100 HG21 = 0.941(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2652e-01 1.I100 HG22 = 0.941(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2652e-01 1.I100 HG23 = 0.941(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.2652e-01 1.I100 HD11 = 0.266(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.5341e-01 1.I100 HD12 = 0.266(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.5341e-01 1.I100 HD13 = 0.266(D), Expected = 0.68, Std = 0.2900, ChiSquare = 1.5341e-01 1.I100 N = 127.400(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.6518e-01 1.S101 C = 172.600(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.4023e-01 1.S101 CA = 53.180(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.4434e-03 1.S101 CB = 63.970(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.0855e-01 1.S101 H = 8.944(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.6041e-01 1.S101 HA = 4.873(D), Expected = 4.48, Std = 0.4000, ChiSquare = 3.2585e-01 1.S101 HB2 = 4.419(D), Expected = 3.88, Std = 0.2500, ChiSquare = 3.1084e-02 1.S101 HB3 = 4.419(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.5082e-02 1.S101 N = 123.800(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.2650e-02 1.A102 C = 176.700(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.2536e-01 1.A102 CA = 53.300(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.3559e-01 1.A102 CB = 15.450(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.1732e-02 1.A102 H = 9.178(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.0310e-01 1.A102 HA = 3.914(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.3165e-01 1.A102 HB1 = 1.463(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6384e-01 1.A102 HB2 = 1.463(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6384e-01 1.A102 HB3 = 1.463(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.6384e-01 1.A102 N = 122.900(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.2573e-01 1.A103 C = 178.700(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.5220e-01 1.A103 CA = 52.550(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.6572e-01 1.A103 CB = 15.880(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7195e-02 1.A103 H = 8.205(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.9335e-01 1.A103 HB1 = 1.410(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1749e-01 1.A103 HB2 = 1.410(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1749e-01 1.A103 HB3 = 1.410(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.1749e-01 1.A103 N = 118.400(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.7244e-01 1.E104 C = 176.600(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.8988e-01 1.E104 CA = 56.640(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.4491e-01 1.E104 CB = 26.640(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.0077e-02 1.E104 H = 7.835(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.0148e-01 1.E104 N = 119.700(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.8045e-01 1.L105 Typing: Mistyped 1.L105 C = 175.800(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4783e-01 1.L105 CA = 55.660(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.8502e-01 1.L105 CB = 34.563(S), Expected = 42.31, Std = 1.8800, ChiSquare = 3.7765e-05 1.L105 H = 8.571(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.9985e-01 1.L105 HA = 4.099(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.3820e-01 1.L105 HB2 = 1.544(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.4608e-01 1.L105 HB3 = 1.544(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.4685e-01 1.L105 N = 121.000(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.2547e-01 1.R106 C = 176.000(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.3994e-01 1.R106 CA = 57.230(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.4216e-01 1.R106 H = 8.522(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.4387e-01 1.R106 N = 117.500(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.6986e-01 1.H107 C = 174.900(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.5899e-01 1.H107 CA = 57.090(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.0510e-01 1.H107 H = 7.889(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.0573e-01 1.H107 HA = 4.286(D), Expected = 4.61, Std = 0.4300, ChiSquare = 4.5116e-01 1.H107 HB2 = 3.279(D), Expected = 3.10, Std = 0.3600, ChiSquare = 6.1903e-01 1.H107 HB3 = 3.279(D), Expected = 3.04, Std = 0.3800, ChiSquare = 5.2938e-01 1.H107 N = 119.000(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.6304e-01 1.V108 C = 175.400(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.0782e-01 1.V108 CA = 63.520(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.1874e-01 1.V108 CB = 29.200(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.8602e-02 1.V108 CG1 = 20.030(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.8303e-01 1.V108 H = 7.958(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.2023e-01 1.V108 HA = 3.485(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.2417e-01 1.V108 HB = 1.970(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.7507e-01 1.V108 HG11 = 0.810(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.3868e-01 1.V108 HG12 = 0.810(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.3868e-01 1.V108 HG13 = 0.810(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.3868e-01 1.V108 HG21 = 0.810(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.7151e-01 1.V108 HG22 = 0.810(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.7151e-01 1.V108 HG23 = 0.810(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.7151e-01 1.V108 N = 118.900(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.2174e-01 1.M109 C = 176.000(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.3137e-01 1.M109 CA = 54.910(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.9050e-01 1.M109 CB = 28.750(D), Expected = 32.99, Std = 2.2400, ChiSquare = 5.8377e-02 1.M109 CE = 15.060(D), Expected = 17.07, Std = 1.5800, ChiSquare = 2.0332e-01 1.M109 H = 8.247(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.8271e-01 1.M109 HA = 4.331(D), Expected = 4.41, Std = 0.4800, ChiSquare = 8.6927e-01 1.M109 HB2 = 3.498(S), Expected = 2.03, Std = 0.3400, ChiSquare = 1.5770e-05 1.M109 HB3 = 3.498(A), Expected = 1.99, Std = 0.3400, ChiSquare = 9.1947e-06 1.M109 HE1 = 2.018(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.8081e-01 1.M109 HE2 = 2.018(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.8081e-01 1.M109 HE3 = 2.018(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.8081e-01 1.M109 N = 116.400(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.0132e-01 1.T110 C = 175.000(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.9381e-01 1.T110 CA = 63.270(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.8518e-01 1.T110 CB = 66.230(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.1774e-02 1.T110 CG2 = 18.890(D), Expected = 21.55, Std = 1.1100, ChiSquare = 1.6557e-02 1.T110 H = 8.125(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.5285e-01 1.T110 HA = 4.152(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.2109e-01 1.T110 HG21 = 1.222(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2145e-01 1.T110 HG22 = 1.222(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2145e-01 1.T110 HG23 = 1.222(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.2145e-01 1.T110 N = 114.900(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.1283e-01 1.N111 C = 173.700(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.8044e-01 1.N111 CA = 53.070(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.0259e-01 1.N111 CB = 35.820(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.9465e-02 1.N111 H = 7.867(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.5278e-01 1.N111 HA = 4.437(D), Expected = 4.67, Std = 0.3600, ChiSquare = 5.1749e-01 1.N111 HB2 = 2.684(D), Expected = 2.81, Std = 0.3100, ChiSquare = 6.8441e-01 1.N111 HB3 = 2.684(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.4148e-01 1.N111 N = 122.200(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.1713e-01 1.L112 C = 174.700(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.4745e-01 1.L112 CA = 52.760(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.7936e-01 1.L112 CB = 39.450(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.2819e-01 1.L112 H = 7.850(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.5881e-01 1.L112 HA = 4.333(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.7793e-01 1.L112 HB2 = 1.774(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.2956e-01 1.L112 HB3 = 1.774(D), Expected = 1.52, Std = 0.3600, ChiSquare = 4.8046e-01 1.L112 N = 119.100(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7914e-01 1.G113 C = 171.700(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.4840e-01 1.G113 CA = 42.790(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.6076e-02 1.G113 H = 7.830(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.4176e-01 1.G113 HA2 = 3.729(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.1482e-01 1.G113 HA3 = 4.226(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.7827e-01 1.G113 N = 106.800(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.5833e-01 1.E114 C = 172.800(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.6872e-02 1.E114 CA = 52.670(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6089e-02 1.E114 CB = 27.960(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.3332e-01 1.E114 H = 7.914(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.8076e-01 1.E114 HA = 4.400(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.1447e-01 1.E114 HB2 = 1.722(D), Expected = 2.02, Std = 0.2100, ChiSquare = 1.5588e-01 1.E114 HB3 = 1.940(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.2790e-01 1.E114 N = 120.600(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.8395e-01 1.K115 C = 173.000(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.8759e-02 1.K115 CA = 53.020(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.4041e-02 1.K115 CB = 29.410(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.7581e-02 1.K115 H = 8.505(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.9958e-01 1.K115 HA = 4.357(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.4326e-01 1.K115 HB2 = 1.731(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.4461e-01 1.K115 HB3 = 1.731(D), Expected = 1.74, Std = 0.2700, ChiSquare = 9.7341e-01 1.K115 N = 124.000(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.3392e-01 1.L116 C = 175.300(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9336e-01 1.L116 CA = 51.420(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.8629e-02 1.L116 CB = 42.110(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1528e-01 1.L116 H = 8.076(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.1272e-01 1.L116 HA = 4.759(D), Expected = 4.32, Std = 0.4700, ChiSquare = 3.5028e-01 1.L116 HB2 = 1.488(D), Expected = 1.61, Std = 0.3400, ChiSquare = 7.1973e-01 1.L116 HB3 = 1.488(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.2917e-01 1.L116 N = 125.000(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2075e-01 1.T117 C = 172.800(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.2284e-01 1.T117 CA = 57.970(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.0081e-01 1.T117 CB = 68.610(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.9201e-01 1.T117 CG2 = 19.160(D), Expected = 21.55, Std = 1.1100, ChiSquare = 3.1307e-02 1.T117 H = 9.116(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.5768e-01 1.T117 HA = 4.453(D), Expected = 4.46, Std = 0.4800, ChiSquare = 9.8836e-01 1.T117 HB = 4.716(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.8017e-02 1.T117 HG21 = 1.320(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.3386e-01 1.T117 HG22 = 1.320(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.3386e-01 1.T117 HG23 = 1.320(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.3386e-01 1.T117 N = 114.500(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.4642e-01 1.D118 C = 175.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7510e-01 1.D118 CA = 55.360(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.4136e-01 1.D118 CB = 37.110(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.9957e-02 1.D118 H = 8.847(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.5452e-01 1.D118 HA = 4.196(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.1823e-01 1.D118 HB2 = 2.566(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.5364e-01 1.D118 HB3 = 2.716(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.4148e-01 1.D118 N = 121.000(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.2775e-01 1.E119 C = 176.500(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.4951e-01 1.E119 CA = 57.280(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.8473e-01 1.E119 CB = 26.430(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.7398e-02 1.E119 H = 8.626(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.1588e-01 1.E119 HA = 4.070(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.6064e-01 1.E119 HB2 = 1.975(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.3032e-01 1.E119 HB3 = 1.975(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.4800e-01 1.E119 N = 119.100(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.5188e-01 1.E120 C = 177.400(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.8578e-01 1.E120 CA = 56.590(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.2688e-01 1.E120 CB = 27.790(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.9681e-01 1.E120 H = 7.724(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.0436e-01 1.E120 HA = 3.990(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.2599e-01 1.E120 HB2 = 1.937(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.9267e-01 1.E120 HB3 = 2.376(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.3296e-02 1.E120 N = 120.500(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6104e-01 1.V121 C = 174.600(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.9138e-01 1.V121 CA = 64.310(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.2454e-01 1.V121 CB = 28.380(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.5092e-02 1.V121 CG1 = 21.340(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.1218e-01 1.V121 H = 8.062(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.3363e-01 1.V121 HA = 3.587(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.9850e-01 1.V121 HB = 2.186(D), Expected = 1.98, Std = 0.3200, ChiSquare = 5.1974e-01 1.V121 HG11 = 0.946(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.5549e-01 1.V121 HG12 = 0.946(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.5549e-01 1.V121 HG13 = 0.946(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.5549e-01 1.V121 HG21 = 0.946(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0207e-01 1.V121 HG22 = 0.946(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0207e-01 1.V121 HG23 = 0.946(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.0207e-01 1.V121 N = 121.100(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.9297e-01 1.D122 C = 176.500(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.5443e-01 1.D122 CA = 55.000(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.7863e-01 1.D122 CB = 37.900(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.5841e-02 1.D122 H = 8.007(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.0138e-01 1.D122 HA = 4.309(D), Expected = 4.59, Std = 0.3200, ChiSquare = 3.7988e-01 1.D122 HB2 = 2.587(D), Expected = 2.72, Std = 0.2600, ChiSquare = 6.0897e-01 1.D122 HB3 = 2.718(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.3590e-01 1.D122 N = 119.600(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.8561e-01 1.E123 C = 175.400(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.5094e-01 1.E123 CA = 56.660(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.5216e-01 1.E123 CB = 26.790(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.1194e-02 1.E123 H = 7.967(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.3839e-01 1.E123 HA = 3.998(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.3880e-01 1.E123 HB2 = 2.066(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.2661e-01 1.E123 HB3 = 2.066(D), Expected = 1.99, Std = 0.2300, ChiSquare = 7.4107e-01 1.E123 N = 119.300(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.9382e-01 1.M124 CA = 56.970(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.9976e-01 1.M124 CB = 30.470(D), Expected = 32.99, Std = 2.2400, ChiSquare = 2.6059e-01 1.M124 CE = 14.610(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.1948e-01 1.M124 H = 7.789(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.3245e-01 1.M124 HA = 4.033(D), Expected = 4.41, Std = 0.4800, ChiSquare = 4.3221e-01 1.M124 HB3 = 2.264(D), Expected = 1.99, Std = 0.3400, ChiSquare = 4.2031e-01 1.M124 HE1 = 1.832(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.9966e-01 1.M124 HE2 = 1.832(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.9966e-01 1.M124 HE3 = 1.832(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.9966e-01 1.M124 N = 119.600(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.9083e-01 1.I125 Typing: Mistyped 1.I125 C = 174.600(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.1502e-01 1.I125 CA = 61.190(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.7547e-01 1.I125 CB = 33.510(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.1256e-02 1.I125 CG2 = 13.810(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.2325e-03 1.I125 CD1 = 8.482(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.0478e-03 1.I125 H = 7.940(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.1707e-01 1.I125 HA = 3.499(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.2396e-01 1.I125 HG21 = 0.718(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4728e-01 1.I125 HG22 = 0.718(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4728e-01 1.I125 HG23 = 0.718(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4728e-01 1.I125 HD11 = 0.710(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.1761e-01 1.I125 HD12 = 0.710(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.1761e-01 1.I125 HD13 = 0.710(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.1761e-01 1.I125 N = 118.500(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.8920e-01 1.R126 C = 176.800(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.4765e-01 1.R126 CA = 57.100(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8640e-01 1.R126 CB = 27.570(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.7195e-02 1.R126 H = 8.168(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.0604e-01 1.R126 HA = 4.008(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.2557e-01 1.R126 HB2 = 1.898(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.8916e-01 1.R126 HB3 = 1.898(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.2211e-01 1.R126 N = 118.300(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.9692e-01 1.E127 C = 174.700(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.6579e-01 1.E127 CA = 55.880(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.9083e-01 1.E127 CB = 26.940(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.4280e-02 1.E127 H = 7.918(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.8499e-01 1.E127 HA = 3.983(D), Expected = 4.25, Std = 0.4100, ChiSquare = 5.1490e-01 1.E127 HB2 = 2.039(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.2791e-01 1.E127 HB3 = 2.039(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.3129e-01 1.E127 HG2 = 0.857(S), Expected = 2.27, Std = 0.2100, ChiSquare = 1.7134e-11 1.E127 N = 116.300(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.0921e-01 1.A128 CA = 49.510(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.6753e-02 1.A128 CB = 18.740(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.8271e-01 1.A128 H = 7.354(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.5854e-01 1.A128 HA = 4.418(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.1953e-01 1.A128 HB1 = 1.417(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9664e-01 1.A128 HB2 = 1.417(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9664e-01 1.A128 HB3 = 1.417(D), Expected = 1.35, Std = 0.2600, ChiSquare = 7.9664e-01 1.A128 N = 119.100(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.4334e-01 1.D129 C = 173.400(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.6476e-02 1.D129 CA = 51.410(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.0615e-01 1.D129 CB = 37.700(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.9651e-02 1.D129 H = 7.871(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.4911e-01 1.D129 HA = 4.502(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.8332e-01 1.D129 HB2 = 2.485(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.6608e-01 1.D129 HB3 = 2.849(D), Expected = 2.66, Std = 0.2800, ChiSquare = 4.9968e-01 1.D129 N = 117.400(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.9981e-01 1.I130 C = 175.300(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.7453e-01 1.I130 CA = 60.710(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.3701e-01 1.I130 CB = 35.810(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.6270e-01 1.I130 CG2 = 14.890(D), Expected = 17.53, Std = 1.3600, ChiSquare = 5.2237e-02 1.I130 H = 8.384(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.7844e-01 1.I130 HA = 3.917(D), Expected = 4.18, Std = 0.5600, ChiSquare = 6.3861e-01 1.I130 HB = 1.990(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.6898e-01 1.I130 HG21 = 0.927(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6092e-01 1.I130 HG22 = 0.927(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6092e-01 1.I130 HG23 = 0.927(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.6092e-01 1.I130 HD11 = 0.877(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.9694e-01 1.I130 HD12 = 0.877(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.9694e-01 1.I130 HD13 = 0.877(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.9694e-01 1.I130 N = 128.000(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.2650e-01 1.D131 C = 175.600(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.4757e-01 1.D131 CA = 51.220(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.7384e-02 1.D131 CB = 37.230(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.4254e-02 1.D131 H = 8.281(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.6012e-01 1.D131 HA = 4.550(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.0052e-01 1.D131 HB2 = 2.636(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.4664e-01 1.D131 HB3 = 3.095(D), Expected = 2.66, Std = 0.2800, ChiSquare = 1.2029e-01 1.D131 N = 116.800(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.1857e-01 1.G132 C = 172.600(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.9934e-01 1.G132 CA = 44.850(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.0905e-01 1.G132 H = 7.575(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.4542e-01 1.G132 HA2 = 3.968(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.9569e-01 1.G132 HA3 = 3.968(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.5418e-01 1.G132 N = 108.500(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.6240e-01 1.D133 C = 174.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.9137e-01 1.D133 CA = 50.990(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.8355e-02 1.D133 CB = 37.590(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.2269e-02 1.D133 H = 8.326(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.7799e-01 1.D133 HA = 4.464(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.9377e-01 1.D133 HB2 = 2.493(D), Expected = 2.72, Std = 0.2600, ChiSquare = 3.8262e-01 1.D133 HB3 = 2.931(D), Expected = 2.66, Std = 0.2800, ChiSquare = 3.3312e-01 1.D133 N = 120.800(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6900e-01 1.G134 C = 170.200(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.0923e-02 1.G134 CA = 43.050(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.6086e-02 1.G134 H = 10.310(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.3179e-03 1.G134 HA2 = 3.415(D), Expected = 3.97, Std = 0.3700, ChiSquare = 1.3361e-01 1.G134 HA3 = 4.037(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.1118e-01 1.G134 N = 112.900(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.0393e-01 1.Q135 C = 172.100(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.0852e-02 1.Q135 CA = 50.530(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.7661e-03 1.Q135 CB = 30.020(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.4836e-01 1.Q135 H = 7.937(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3147e-01 1.Q135 HA = 4.860(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.7995e-01 1.Q135 HB2 = 1.950(D), Expected = 2.05, Std = 0.2500, ChiSquare = 6.8916e-01 1.Q135 HB3 = 1.950(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.0259e-01 1.Q135 N = 115.400(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.1232e-01 1.V136 C = 173.200(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.0278e-01 1.V136 CA = 59.100(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.3589e-01 1.V136 CB = 30.920(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.1193e-01 1.V136 CG1 = 19.880(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.3648e-01 1.V136 H = 9.112(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.1987e-01 1.V136 HA = 5.190(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.4683e-02 1.V136 HB = 2.303(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.1279e-01 1.V136 HG11 = 0.912(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.5247e-01 1.V136 HG12 = 0.912(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.5247e-01 1.V136 HG13 = 0.912(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.5247e-01 1.V136 HG21 = 0.912(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.8916e-01 1.V136 HG22 = 0.912(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.8916e-01 1.V136 HG23 = 0.912(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.8916e-01 1.V136 N = 125.500(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.3688e-01 1.N137 C = 172.200(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.6330e-02 1.N137 CA = 48.460(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.8897e-03 1.N137 CB = 35.690(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.5874e-02 1.N137 H = 9.509(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.3517e-02 1.N137 HA = 5.232(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.1850e-01 1.N137 HB2 = 3.260(D), Expected = 2.81, Std = 0.3100, ChiSquare = 1.4661e-01 1.N137 HB3 = 3.260(D), Expected = 2.75, Std = 0.3300, ChiSquare = 1.2224e-01 1.N137 N = 129.000(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.2463e-02 1.Y138 C = 173.500(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.3969e-01 1.Y138 CA = 60.030(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.4907e-01 1.Y138 H = 8.420(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.9104e-01 1.Y138 HA = 3.424(D), Expected = 4.63, Std = 0.5600, ChiSquare = 3.1274e-02 1.Y138 N = 118.400(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.1373e-01 1.E139 C = 177.900(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.9736e-01 1.E139 CA = 57.740(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.4073e-01 1.E139 CB = 26.390(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.5322e-02 1.E139 H = 8.066(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.5454e-01 1.E139 HA = 3.641(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.3745e-01 1.E139 HB2 = 1.994(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.0147e-01 1.E139 HB3 = 1.994(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.8612e-01 1.E139 N = 118.400(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.1421e-01 1.E140 C = 176.700(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.3053e-01 1.E140 CA = 55.900(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.9687e-01 1.E140 CB = 27.200(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0232e-01 1.E140 H = 8.728(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.9995e-01 1.E140 N = 119.900(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.2489e-01 1.F141 C = 174.200(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.3983e-01 1.F141 CA = 58.960(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.3204e-01 1.F141 CB = 37.270(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.9311e-01 1.F141 H = 8.920(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.3670e-01 1.F141 HA = 3.984(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.5707e-01 1.F141 HB2 = 3.355(D), Expected = 3.00, Std = 0.3700, ChiSquare = 3.3733e-01 1.F141 HB3 = 3.355(D), Expected = 2.93, Std = 0.4000, ChiSquare = 2.8801e-01 1.F141 N = 124.600(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.2080e-01 1.V142 C = 176.900(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.0051e-01 1.V142 CA = 64.430(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.9757e-01 1.V142 CG1 = 20.390(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.1862e-01 1.V142 H = 8.536(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.1350e-01 1.V142 HA = 3.121(D), Expected = 4.19, Std = 0.5800, ChiSquare = 6.5314e-02 1.V142 HB = 1.889(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.7612e-01 1.V142 HG11 = 0.504(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.0990e-01 1.V142 HG12 = 0.504(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.0990e-01 1.V142 HG13 = 0.504(D), Expected = 0.83, Std = 0.2600, ChiSquare = 2.0990e-01 1.V142 HG21 = 0.504(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9045e-01 1.V142 HG22 = 0.504(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9045e-01 1.V142 HG23 = 0.504(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9045e-01 1.V142 N = 119.300(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.8527e-01 1.Q143 C = 175.300(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.0449e-01 1.Q143 CA = 56.260(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.8482e-01 1.Q143 H = 7.404(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.6665e-01 1.Q143 N = 118.200(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.3875e-01 1.M144 C = 175.400(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.0900e-01 1.M144 CA = 55.500(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.8444e-01 1.M144 CE = 14.880(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.6572e-01 1.M144 H = 7.878(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.2434e-01 1.M144 HA = 4.107(D), Expected = 4.41, Std = 0.4800, ChiSquare = 5.2788e-01 1.M144 HE1 = 1.960(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.7905e-01 1.M144 HE2 = 1.960(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.7905e-01 1.M144 HE3 = 1.960(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.7905e-01 1.M144 N = 119.400(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.4674e-01 1.M145 C = 174.900(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.4025e-01 1.M145 CA = 52.740(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.3073e-01 1.M145 CE = 14.590(D), Expected = 17.07, Std = 1.5800, ChiSquare = 1.1650e-01 1.M145 H = 7.852(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.9650e-01 1.M145 HA = 4.281(D), Expected = 4.41, Std = 0.4800, ChiSquare = 7.8812e-01 1.M145 HE1 = 1.786(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.2113e-01 1.M145 HE2 = 1.786(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.2113e-01 1.M145 HE3 = 1.786(D), Expected = 1.89, Std = 0.4600, ChiSquare = 8.2113e-01 1.M145 N = 115.000(D), Expected = 120.09, Std = 3.5700, ChiSquare = 1.5393e-01 1.T146 C = 171.600(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.4829e-02 1.T146 CA = 59.830(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.5612e-01 1.T146 CB = 67.510(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.7321e-01 1.T146 CG2 = 18.790(D), Expected = 21.55, Std = 1.1100, ChiSquare = 1.2901e-02 1.T146 H = 7.571(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.8057e-01 1.T146 HA = 4.306(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.4834e-01 1.T146 HB = 4.232(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.5097e-01 1.T146 HG21 = 1.153(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5493e-01 1.T146 HG22 = 1.153(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5493e-01 1.T146 HG23 = 1.153(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.5493e-01 1.T146 N = 111.100(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.6310e-01 1.A147 C = 174.000(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.9111e-02 1.A147 CA = 50.190(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.3625e-01 1.A147 CB = 16.480(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.6681e-01 1.A147 H = 7.723(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.2661e-01 1.A147 HA = 4.300(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.2757e-01 1.A147 HB1 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A147 HB2 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A147 HB3 = 1.386(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8988e-01 1.A147 N = 126.300(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.8582e-01 1.K148 CA = 54.960(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.6571e-01 1.K148 H = 7.701(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.1507e-01 1.K148 N = 125.500(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.3785e-01