Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 H 0.17 K 0.16 E 0.13 R 0.13 C 0.12 M 0.05 L 0.01 I 0.01 HN Overlap>> 1.E55 1.E55 C Shift Assignments>> C :: 174.462(D) CA :: 55.733(D) CB :: 29.314(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.673(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.073(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.23 K 0.18 C 0.16 Q 0.13 R 0.11 H 0.1 E 0.04 V 0.01 C Shift Assignments>> C :: 175.356(D) CA :: 55.286(D) CB :: 32.73(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 :: 8.404(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 :: 122.343(D) Ave N Shift Values>> N :: 120.09(3.57) 1.A5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.89 M 0.06 C 0.02 L 0.01 C Shift Assignments>> C :: 177.692(D) CA :: 52.528(D) CB :: 19.707(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.4(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.531(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.23 C 0.19 L 0.12 I 0.12 Q 0.11 H 0.07 E 0.06 K 0.06 C Shift Assignments>> C :: 174.046(D) CA :: 58.248(D) CB :: 27.176(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.876(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.715(D) Ave N Shift Values>> N :: 120.17(4.64) 1.P7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> V 0.7 P 0.19 C 0.09 C Shift Assignments>> C :: 179.261(D) CA :: 66.387(D) CB :: 32.634(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) N Shift Assignments>> N :: 138.545(D) Ave N Shift Values>> N :: 134.16(6.62) 1.L8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> K 0.21 L 0.2 R 0.19 F 0.12 Y 0.08 D 0.07 C 0.06 I 0.01 C Shift Assignments>> C :: 178.587(D) CA :: 57.186(D) CB :: 42.474(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 :: 10.776(S) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.036(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 I 0.21 K 0.11 E 0.11 H 0.08 Q 0.08 R 0.07 V 0.03 M 0.01 C Shift Assignments>> C :: 179.649(D) CA :: 60.158(D) CB :: 29.067(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 :: 7.038(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 :: 116.708(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 R 0.14 E 0.12 K 0.12 H 0.12 M 0.1 V 0.07 Q 0.06 I 0.01 C Shift Assignments>> C :: 178.633(D) CA :: 58.755(D) CB :: 31.464(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 :: 8.037(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.227(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.63 A 0.29 I 0.04 C 0.02 C Shift Assignments>> C :: 179.28(D) CA :: 55.373(D) CB :: 17.693(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.278(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.126(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.25 F 0.19 Y 0.14 L 0.13 R 0.1 C 0.08 D 0.04 I 0.03 C Shift Assignments>> C :: 178.678(D) CA :: 58.293(D) CB :: 42.001(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 :: 7.819(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 :: 118.347(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.22 K 0.19 Y 0.18 L 0.13 C 0.09 D 0.08 I 0.04 R 0.02 C Shift Assignments>> C :: 179.659(D) CA :: 57.844(D) CB :: 41.291(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 :: 7.697(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.859(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.6 P 0.27 C 0.09 I 0.02 C Shift Assignments>> C :: 180.273(D) CA :: 66.229(D) CB :: 31.699(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 :: 8.391(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 :: 121.255(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.35 C 0.31 K 0.08 P 0.06 Q 0.04 M 0.04 R 0.03 H 0.02 E 0.01 I 0.01 C Shift Assignments>> C :: 179.038(D) CA :: 60.916(D) CB :: 33.179(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 :: 8.63(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 :: 124.834(D) Ave N Shift Values>> N :: 120.09(3.57) 1.V16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.77 P 0.12 C 0.09 C Shift Assignments>> C :: 178.163(D) CA :: 66.881(D) CB :: 32.682(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 :: 8.32(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 :: 119.492(D) Ave N Shift Values>> N :: 121.14(4.54) 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 :: 178.859(D) CA :: 61.91(D) CB :: 62.693(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.041(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 T 0.23 I 0.15 S 0.04 C 0.03 P 0.01 C Shift Assignments>> C :: 174.828(D) CA :: 68.027(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 :: 8.714(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 :: 118.868(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.57 C 0.14 F 0.13 Y 0.13 C Shift Assignments>> C :: 176.967(D) CA :: 62.636(D) CB :: 39.495(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 :: 6.984(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 :: 119.287(D) Ave N Shift Values>> N :: 120.45(4.18) 1.H20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.16 Q 0.16 E 0.16 C 0.14 H 0.14 R 0.12 M 0.03 I 0.03 L 0.01 C Shift Assignments>> C :: 176.349(D) CA :: 57.401(D) CB :: 29.234(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.175(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 :: 114.821(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 K 0.17 M 0.11 R 0.11 V 0.1 H 0.09 E 0.07 Q 0.06 C Shift Assignments>> C :: 176.688(D) CA :: 58.794(D) CB :: 32.39(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 :: 7.895(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.328(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.23 I 0.14 C 0.13 K 0.1 L 0.05 D 0.01 C Shift Assignments>> C :: 176.005(D) CA :: 59.654(D) CB :: 41.041(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 :: 6.866(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 113.249(D) Ave N Shift Values>> N :: 120.52(4.2) 1.S23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.544(D) CA :: 61.823(D) CB :: 61.2(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.314(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.426(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.83 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.662(D) CA :: 45.295(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.703(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.546(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 V 0.24 K 0.12 M 0.07 R 0.06 Q 0.05 H 0.05 E 0.04 P 0.02 C Shift Assignments>> C :: 177.477(D) CA :: 60.097(D) CB :: 32.722(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 :: 7.155(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.161(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.27 Q 0.23 C 0.19 K 0.16 H 0.05 R 0.04 E 0.01 C Shift Assignments>> C :: 176.855(D) CA :: 54.403(D) CB :: 34.02(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.599(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 :: 116.419(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.623(D) CA :: 46.272(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.98(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.324(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 D 0.24 K 0.17 F 0.1 Y 0.07 C 0.05 N 0.04 R 0.04 C Shift Assignments>> C :: 179.272(D) CA :: 55.069(D) CB :: 41.598(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 :: 8.6(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 :: 126.211(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 R 0.16 E 0.14 H 0.14 K 0.11 M 0.1 Q 0.08 V 0.03 C Shift Assignments>> C :: 176.709(D) CA :: 57.905(D) CB :: 31.134(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 :: 9.398(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 :: 131.976(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 F 0.24 C 0.15 D 0.1 N 0.08 L 0.06 I 0.05 E 0.01 C Shift Assignments>> C :: 173.517(D) CA :: 56.617(D) CB :: 39.004(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 :: 9.535(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 :: 119.787(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K31 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.24 Y 0.17 D 0.17 F 0.16 C 0.12 L 0.07 I 0.01 E 0.01 C Shift Assignments>> C :: 174.447(D) CA :: 55.185(D) CB :: 38.961(S) 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 :: 7.146(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 :: 115.172(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 R 0.19 D 0.18 G 0.16 C 0.04 F 0.02 K 0.02 N 0.01 Y 0.01 C Shift Assignments>> C :: 175.758(D) CA :: 52.536(D) CB :: 43.428(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 :: 9.669(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 :: 125.775(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.69 C 0.17 D 0.03 M 0.02 Y 0.02 F 0.02 E 0.01 C Shift Assignments>> C :: 175.148(D) CA :: 50.64(D) CB :: 37.226(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 :: 9.605(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 :: 123.41(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.32 C 0.27 P 0.14 K 0.05 R 0.05 E 0.04 H 0.03 M 0.03 I 0.01 Q 0.01 C Shift Assignments>> C :: 177.898(D) CA :: 61.157(D) CB :: 31.932(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 :: 8.339(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 :: 116.425(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.573(D) CA :: 61.305(D) CB :: 62.514(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.694(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.852(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 E 0.15 R 0.15 H 0.13 K 0.08 Q 0.08 M 0.07 V 0.06 I 0.02 C Shift Assignments>> C :: 178.571(D) CA :: 58.927(D) CB :: 30.895(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 :: 8.691(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.356(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 F 0.2 Y 0.15 L 0.14 C 0.08 D 0.07 R 0.05 I 0.03 C Shift Assignments>> C :: 177.732(D) CA :: 57.887(D) CB :: 41.647(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 :: 8.883(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 :: 118.658(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 V 0.2 K 0.1 R 0.1 E 0.08 H 0.07 M 0.06 P 0.03 Q 0.03 I 0.01 C Shift Assignments>> C :: 179.197(D) CA :: 60.076(D) CB :: 31.761(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 :: 7.999(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 :: 118.4(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 I 0.17 E 0.13 K 0.12 H 0.09 Q 0.09 R 0.08 V 0.02 M 0.01 C Shift Assignments>> C :: 176.321(D) CA :: 59.885(D) CB :: 29.199(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 :: 7.834(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 :: 121.542(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 K 0.21 Y 0.17 C 0.11 L 0.08 I 0.07 R 0.07 D 0.02 C Shift Assignments>> C :: 179.344(D) CA :: 59.363(D) CB :: 41.855(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 :: 7.91(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 :: 120.883(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.22 F 0.19 R 0.14 Y 0.14 L 0.1 C 0.1 I 0.04 D 0.02 C Shift Assignments>> C :: 178.085(D) CA :: 59.04(D) CB :: 42.286(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 :: 8.459(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 :: 117.969(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.435(D) CA :: 65.675(D) CB :: 69.732(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 :: 7.931(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 :: 108.002(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 C 0.17 E 0.15 H 0.15 Q 0.1 K 0.1 M 0.1 V 0.02 C Shift Assignments>> C :: 178.693(D) CA :: 57.513(D) CB :: 30.911(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 :: 8.215(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 :: 116.166(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.E44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.18 H 0.18 K 0.15 R 0.14 C 0.13 E 0.12 M 0.06 L 0.01 C Shift Assignments>> C :: 177.324(D) CA :: 54.898(D) CB :: 29.383(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 :: 8.479(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 :: 113.118(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 R 0.2 D 0.2 G 0.08 C 0.04 K 0.04 F 0.03 N 0.02 Y 0.01 C Shift Assignments>> C :: 175.226(D) CA :: 52.941(D) CB :: 43.187(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 :: 7.507(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 :: 118.583(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> V 0.51 P 0.27 C 0.12 I 0.07 C Shift Assignments>> C :: 180.491(D) CA :: 66.039(D) CB :: 30.901(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) N Shift Assignments>> N :: 134.699(D) Ave N Shift Values>> N :: 134.16(6.62) 1.S47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.12(D) CA :: 60.892(D) CB :: 61.738(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.838(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 :: 116.765(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.28 I 0.17 C 0.16 L 0.02 D 0.02 C Shift Assignments>> C :: 174.932(D) CA :: 58.787(D) CB :: 39.271(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 :: 7.984(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 :: 117.676(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 R 0.21 K 0.16 D 0.12 F 0.08 Y 0.05 C 0.05 G 0.01 C Shift Assignments>> C :: 177.391(D) CA :: 55.899(D) CB :: 42.631(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 :: 7.226(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 :: 119.621(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.76 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> C :: 174.434(D) CA :: 45.045(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.222(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.652(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 M 0.18 C 0.18 Q 0.13 R 0.1 H 0.09 E 0.05 V 0.03 C Shift Assignments>> C :: 177.554(D) CA :: 56.909(D) CB :: 32.762(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 :: 8.98(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 :: 120.95(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 Q 0.17 R 0.15 E 0.13 C 0.13 K 0.12 M 0.07 C Shift Assignments>> C :: 175.845(D) CA :: 55.43(D) CB :: 29.829(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 :: 8.293(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 :: 119.933(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.T53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 173.699(D) CA :: 61.603(D) CB :: 69.009(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 :: 8.155(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 :: 114.903(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.25 K 0.1 N 0.1 F 0.05 C 0.04 R 0.04 Y 0.03 C Shift Assignments>> C :: 175.92(D) CA :: 52.781(D) CB :: 41.834(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 :: 8.013(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 :: 123.265(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 E 0.14 I 0.13 K 0.13 Q 0.1 H 0.1 R 0.09 V 0.02 M 0.02 HN Overlap>> 1.H3 1.H3 C Shift Assignments>> C :: 178.873(D) CA :: 59.52(D) CB :: 29.229(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 :: 8.666(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 :: 121.093(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.58 A 0.36 I 0.03 C 0.02 C Shift Assignments>> C :: 180.395(D) CA :: 54.984(D) CB :: 17.711(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.271(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.941(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.48 A 0.45 I 0.02 C 0.02 C Shift Assignments>> C :: 180.662(D) CA :: 54.914(D) CB :: 18.268(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.977(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.206(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.61 C 0.15 Y 0.11 F 0.11 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> C :: 177.579(D) CA :: 62.839(D) CB :: 39.087(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 :: 8.008(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 :: 117.42(D) Ave N Shift Values>> N :: 120.45(4.18) 1.Q59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 R 0.17 I 0.16 Q 0.11 K 0.09 E 0.08 H 0.07 L 0.06 HN Overlap>> 1.C84 1.C84 C Shift Assignments>> C :: 178.347(D) CA :: 58.871(D) CB :: 27.698(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 :: 8.4(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 :: 120.561(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.25 K 0.14 R 0.12 V 0.12 M 0.1 H 0.09 E 0.09 Q 0.04 C Shift Assignments>> C :: 179.14(D) CA :: 59.165(D) CB :: 31.939(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 :: 7.924(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 :: 120.447(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.24 Y 0.19 K 0.19 L 0.11 C 0.1 I 0.06 D 0.05 R 0.02 C Shift Assignments>> C :: 178.059(D) CA :: 58.42(D) CB :: 41.316(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 :: 7.859(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.825(D) Ave N Shift Values>> N :: 121.86(3.9) 1.M62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 E 0.17 R 0.15 H 0.14 Q 0.1 K 0.07 M 0.06 V 0.03 I 0.02 C Shift Assignments>> C :: 177.067(D) CA :: 58.569(D) CB :: 30.528(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 :: 8.233(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 :: 118.447(D) Ave N Shift Values>> N :: 120.09(3.57) 1.S63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.413(D) CA :: 61.47(D) CB :: 62.812(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.051(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 :: 111.581(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.19 F 0.19 D 0.18 N 0.17 C 0.12 L 0.08 I 0.02 C Shift Assignments>> C :: 175.15(D) CA :: 55.563(D) CB :: 39.255(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 :: 7.679(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 :: 117.5(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.28 L 0.27 K 0.11 D 0.09 F 0.08 C 0.05 Y 0.05 G 0.02 HN Overlap>> 1.F58 1.F58 C Shift Assignments>> C :: 178.185(D) CA :: 56.236(D) CB :: 42.979(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 :: 7.954(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 :: 117.334(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.45 D 0.27 L 0.08 C 0.06 F 0.06 Y 0.05 C Shift Assignments>> C :: 176.819(D) CA :: 52.661(D) CB :: 39.655(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 :: 7.743(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 :: 116.47(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.16(D) CA :: 60.322(D) CB :: 63.073(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.218(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 :: 122.574(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.61 C 0.17 M 0.05 E 0.04 Y 0.03 D 0.03 F 0.02 C Shift Assignments>> C :: 174.831(D) CA :: 51.927(D) CB :: 36.979(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 :: 8.137(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 :: 116.664(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 C 0.22 Q 0.14 K 0.09 I 0.08 H 0.08 E 0.06 R 0.03 C Shift Assignments>> C :: 175.482(D) CA :: 57.317(D) CB :: 26.737(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 :: 7.644(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 :: 115.208(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.D70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 N 0.27 L 0.15 F 0.06 C 0.05 Y 0.05 K 0.02 C Shift Assignments>> C :: 177.216(D) CA :: 52.881(D) CB :: 40.557(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 :: 8.708(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 :: 119.806(D) Ave N Shift Values>> N :: 120.65(3.86) 1.N71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.26 C 0.18 Y 0.16 F 0.13 E 0.08 D 0.07 M 0.03 L 0.02 I 0.02 C Shift Assignments>> C :: 173.076(D) CA :: 55.154(D) CB :: 37.839(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 :: 10.365(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 :: 116.793(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 M 0.26 Q 0.13 K 0.11 N 0.06 Y 0.04 F 0.02 H 0.01 R 0.01 C Shift Assignments>> C :: 175.542(D) CA :: 54.849(D) CB :: 35.431(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 :: 7.761(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 :: 116.244(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.39 C 0.3 P 0.08 K 0.06 Q 0.03 M 0.03 R 0.02 H 0.01 I 0.01 E 0.01 C Shift Assignments>> C :: 175.928(D) CA :: 61.259(D) CB :: 33.265(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 :: 9.999(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 :: 125.896(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.38 L 0.2 N 0.18 K 0.06 F 0.05 C 0.05 Y 0.03 R 0.01 C Shift Assignments>> C :: 174.926(D) CA :: 52.401(D) CB :: 41.298(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 :: 9.098(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 :: 128.747(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.66 C 0.14 Y 0.09 F 0.09 C Shift Assignments>> C :: 177.469(D) CA :: 63.304(D) CB :: 38.97(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 :: 8.91(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 :: 117.966(D) Ave N Shift Values>> N :: 120.45(4.18) 1.Q76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.36 C 0.23 R 0.07 K 0.07 E 0.06 P 0.05 Q 0.05 H 0.04 L 0.01 V 0.01 C Shift Assignments>> C :: 177.982(D) CA :: 60.663(D) CB :: 28.107(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 :: 8.259(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 :: 120.999(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 E 0.17 R 0.16 H 0.14 Q 0.1 K 0.08 M 0.07 V 0.03 I 0.02 C Shift Assignments>> C :: 180.719(D) CA :: 58.409(D) CB :: 30.625(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 :: 8.751(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 :: 118.761(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Y78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.31 Y 0.23 C 0.2 F 0.18 E 0.03 C Shift Assignments>> C :: 175.882(D) CA :: 60.157(D) CB :: 38.192(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.926(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 124.095(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.43 P 0.32 C 0.16 V 0.06 C Shift Assignments>> C :: 178.465(D) CA :: 65.171(D) CB :: 25.33(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.414(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.912(D) Ave N Shift Values>> N :: 120.17(4.64) 1.V80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.73 P 0.11 C 0.1 I 0.04 C Shift Assignments>> C :: 177.654(D) CA :: 67.394(D) CB :: 31.227(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 :: 8.35(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 :: 121.71(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.24 C 0.23 I 0.2 F 0.18 E 0.09 M 0.01 C Shift Assignments>> C :: 176.364(D) CA :: 59.142(D) CB :: 37.75(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 :: 8.165(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 :: 122.016(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.27 C 0.13 D 0.09 L 0.09 I 0.07 N 0.02 K 0.02 HN Overlap>> 1.C89 1.C89 C Shift Assignments>> C :: 178.954(D) CA :: 57.559(D) CB :: 40.012(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 :: 8.067(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 :: 116.821(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.393(D) CA :: 63.484(D) CB :: 62.673(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.108(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.96(D) Ave N Shift Values>> N :: 116.28(3.52) 1.C84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.52 I 0.36 C 0.09 HN Overlap>> 1.Q59 1.Q59 C Shift Assignments>> C :: 178.274(D) CA :: 64.406(D) CB :: 26.445(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.487(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.554(D) Ave N Shift Values>> N :: 120.17(4.64) 1.I85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.56 C 0.22 V 0.17 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.938(D) CA :: 65.417(D) CB :: 36.489(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 :: 7.696(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.508(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.72 A 0.15 I 0.08 C 0.02 C Shift Assignments>> C :: 179.537(D) CA :: 56.12(D) CB :: 17.307(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.73(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.627(D) Ave N Shift Values>> N :: 123.23(3.54) 1.M87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 V 0.19 K 0.15 Q 0.09 M 0.09 R 0.06 H 0.04 E 0.03 C Shift Assignments>> C :: 178.855(D) CA :: 59.657(D) CB :: 33.128(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 :: 8.603(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 :: 114.604(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 K 0.19 M 0.13 Q 0.11 R 0.09 V 0.08 H 0.07 E 0.05 C Shift Assignments>> C :: 177.9(D) CA :: 58.414(D) CB :: 32.811(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 :: 7.649(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 :: 119.869(D) Ave N Shift Values>> N :: 120.09(3.57) 1.C89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.44 P 0.21 C 0.19 R 0.05 Q 0.01 E 0.01 K 0.01 H 0.01 HN Overlap>> 1.L82 1.L82 C Shift Assignments>> C :: 174.436(D) CA :: 61.508(D) CB :: 27.391(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.999(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.819(D) Ave N Shift Values>> N :: 120.17(4.64) 1.N90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.37 D 0.26 L 0.09 F 0.09 Y 0.08 C 0.07 C Shift Assignments>> C :: 173.528(D) CA :: 53.587(D) CB :: 39.586(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 :: 7.592(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 :: 118.365(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 E 0.16 R 0.16 H 0.14 Q 0.1 K 0.09 M 0.07 V 0.03 I 0.01 C Shift Assignments>> C :: 180.743(D) CA :: 58.273(D) CB :: 30.801(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 :: 7.254(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 :: 124.721(D) Ave N Shift Values>> N :: 120.67(3.48) 2.Y1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.K3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.L4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.Q5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.E7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.L8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.E9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.D10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.A11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.T12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.E13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.T14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.A15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.D16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.A17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.M18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.N19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.E21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.V22 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.S23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.S24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.L25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.K26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.N27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.K28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.L29 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R30 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R31 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.G32 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.D33 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.L34 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.P35 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.F36 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.V37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.V38 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.P39 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R40 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R41 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.M42 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.A43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.K45 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 3.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 47 #Clerical: 87 #Suspicious: 1 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 88 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 47 Shift Relative Order (SRO) Results: #Consistent: 136 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 262 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 86 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 89 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H3 C = 174.462(D), Expected = 175.25, Std = 1.9700, ChiSquare = 6.8916e-01 1.H3 CA = 55.733(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.3333e-01 1.H3 CB = 29.314(D), Expected = 30.24, Std = 2.0700, ChiSquare = 6.5463e-01 1.H3 H = 8.673(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.2428e-01 1.H3 N = 121.073(D), Expected = 119.69, Std = 4.0000, ChiSquare = 7.2953e-01 1.M4 C = 175.356(D), Expected = 176.18, Std = 2.0900, ChiSquare = 6.9339e-01 1.M4 CA = 55.286(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.1175e-01 1.M4 CB = 32.73(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.0760e-01 1.M4 H = 8.404(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.1033e-01 1.M4 N = 122.343(D), Expected = 120.09, Std = 3.5700, ChiSquare = 5.2798e-01 1.A5 C = 177.692(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.8202e-01 1.A5 CA = 52.528(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.5725e-01 1.A5 CB = 19.707(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.0330e-01 1.A5 H = 8.4(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.3888e-01 1.A5 N = 125.531(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.1569e-01 1.C6 C = 174.046(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.6232e-01 1.C6 CA = 58.248(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.8754e-01 1.C6 CB = 27.176(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.7659e-01 1.C6 H = 8.876(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.6822e-01 1.C6 N = 120.715(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.0650e-01 1.P7 C = 179.261(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6330e-02 1.P7 CA = 66.387(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.4306e-02 1.P7 CB = 32.634(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.0643e-01 1.P7 N = 138.545(D), Expected = 134.16, Std = 6.6200, ChiSquare = 5.0772e-01 1.L8 C = 178.587(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.1992e-01 1.L8 CA = 57.186(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.6221e-01 1.L8 CB = 42.474(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.3049e-01 1.L8 H = 10.776(S), Expected = 8.23, Std = 0.6500, ChiSquare = 8.9686e-05 1.L8 N = 122.036(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.6401e-01 1.E9 C = 179.649(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.5412e-01 1.E9 CA = 60.158(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.7450e-01 1.E9 CB = 29.067(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8352e-01 1.E9 H = 7.038(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.8537e-02 1.E9 N = 116.708(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.5491e-01 1.K10 C = 178.633(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.1901e-01 1.K10 CA = 58.755(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.1196e-01 1.K10 CB = 31.464(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.5631e-01 1.K10 H = 8.037(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.9872e-01 1.K10 N = 119.227(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2870e-01 1.A11 C = 179.28(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.6968e-01 1.A11 CA = 55.373(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.5941e-01 1.A11 CB = 17.693(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7173e-01 1.A11 H = 8.278(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9657e-01 1.A11 N = 122.126(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.5514e-01 1.L12 C = 178.678(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9392e-01 1.L12 CA = 58.293(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0950e-01 1.L12 CB = 42.001(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.6945e-01 1.L12 H = 7.819(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.2719e-01 1.L12 N = 118.347(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.6771e-01 1.D13 C = 179.659(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.2563e-02 1.D13 CA = 57.844(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.2026e-01 1.D13 CB = 41.291(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9972e-01 1.D13 H = 7.697(D), Expected = 8.31, Std = 0.5800, ChiSquare = 2.9056e-01 1.D13 N = 118.859(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.4265e-01 1.V14 C = 180.273(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.4327e-02 1.V14 CA = 66.229(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.9110e-01 1.V14 CB = 31.699(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.6463e-01 1.V14 H = 8.391(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.8018e-01 1.V14 N = 121.255(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7979e-01 1.M15 C = 179.038(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.7148e-01 1.M15 CA = 60.916(D), Expected = 56.11, Std = 2.2300, ChiSquare = 3.1150e-02 1.M15 CB = 33.179(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.3276e-01 1.M15 H = 8.63(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.3745e-01 1.M15 N = 124.834(D), Expected = 120.09, Std = 3.5700, ChiSquare = 1.8390e-01 1.V16 C = 178.163(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8076e-01 1.V16 CA = 66.881(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2471e-01 1.V16 CB = 32.682(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.7861e-01 1.V16 H = 8.32(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.6429e-01 1.V16 N = 119.492(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.1661e-01 1.S17 C = 178.859(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.3719e-02 1.S17 CA = 61.91(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.2330e-01 1.S17 CB = 62.693(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.5448e-01 1.S17 H = 9.041(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.9711e-01 1.S17 N = 115(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.1613e-01 1.T18 C = 174.828(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.7002e-01 1.T18 CA = 68.027(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.4956e-02 1.T18 H = 8.714(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.4456e-01 1.T18 N = 118.868(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.6790e-01 1.F19 C = 176.967(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.3693e-01 1.F19 CA = 62.636(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.6268e-02 1.F19 CB = 39.495(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.1278e-01 1.F19 H = 6.984(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.5990e-02 1.F19 N = 119.287(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.8084e-01 1.H20 C = 176.349(D), Expected = 175.25, Std = 1.9700, ChiSquare = 5.7693e-01 1.H20 CA = 57.401(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.0292e-01 1.H20 CB = 29.234(D), Expected = 30.24, Std = 2.0700, ChiSquare = 6.2697e-01 1.H20 H = 7.175(D), Expected = 8.24, Std = 0.6800, ChiSquare = 1.1731e-01 1.H20 N = 114.821(D), Expected = 119.69, Std = 4.0000, ChiSquare = 2.2351e-01 1.K21 C = 176.688(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.8085e-01 1.K21 CA = 58.794(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.0193e-01 1.K21 CB = 32.39(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2220e-01 1.K21 H = 7.895(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.2295e-01 1.K21 N = 121.328(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.4122e-01 1.Y22 C = 176.005(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.6111e-01 1.Y22 CA = 59.654(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.4374e-01 1.Y22 CB = 41.041(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.2559e-01 1.Y22 H = 6.866(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.6395e-02 1.Y22 N = 113.249(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.3418e-02 1.S23 C = 176.544(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.6331e-01 1.S23 CA = 61.823(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.3386e-01 1.S23 CB = 61.2(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.8959e-02 1.S23 H = 8.314(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.5405e-01 1.S23 N = 113.426(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.1748e-01 1.G24 C = 173.662(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.1190e-01 1.G24 CA = 45.295(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.6726e-01 1.G24 H = 7.703(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.3474e-01 1.G24 N = 110.546(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2092e-01 1.K25 C = 177.477(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.7558e-01 1.K25 CA = 60.097(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.5259e-01 1.K25 CB = 32.722(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.6953e-01 1.K25 H = 7.155(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.4528e-02 1.K25 N = 122.161(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.6823e-01 1.E26 C = 176.855(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.9386e-01 1.E26 CA = 54.403(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.6281e-01 1.E26 CB = 34.02(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.9733e-02 1.E26 H = 9.599(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.1488e-02 1.E26 N = 116.419(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.2188e-01 1.G27 C = 173.623(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.9547e-01 1.G27 CA = 46.272(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.9142e-01 1.G27 H = 8.98(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.1731e-01 1.G27 N = 113.324(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.4507e-01 1.D28 C = 179.272(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.0077e-01 1.D28 CA = 55.069(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.5190e-01 1.D28 CB = 41.598(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.5761e-01 1.D28 H = 8.6(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.1707e-01 1.D28 N = 126.211(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.4968e-01 1.K29 C = 176.709(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.7248e-01 1.K29 CA = 57.905(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.6422e-01 1.K29 CB = 31.134(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.5220e-01 1.K29 H = 9.398(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.4080e-02 1.K29 N = 131.976(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.7538e-03 1.F30 C = 173.517(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.3893e-01 1.F30 CA = 56.617(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.6918e-01 1.F30 CB = 39.004(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.3709e-01 1.F30 H = 9.535(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.0269e-01 1.F30 N = 119.787(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.7397e-01 1.K31 Typing: Mistyped 1.K31 C = 174.447(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.7286e-01 1.K31 CA = 55.185(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.2240e-01 1.K31 CB = 38.961(S), Expected = 32.79, Std = 1.7800, ChiSquare = 5.2659e-04 1.K31 H = 7.146(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.1859e-02 1.K31 N = 115.172(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.1896e-01 1.L32 C = 175.758(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.3380e-01 1.L32 CA = 52.536(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.4765e-01 1.L32 CB = 43.428(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.5206e-01 1.L32 H = 9.669(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.6839e-02 1.L32 N = 125.775(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.1545e-01 1.N33 C = 175.148(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.4566e-01 1.N33 CA = 50.64(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.2294e-01 1.N33 CB = 37.226(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.8634e-01 1.N33 H = 9.605(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.4650e-02 1.N33 N = 123.41(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.6628e-01 1.K34 C = 177.898(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.2935e-01 1.K34 CA = 61.157(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.5841e-02 1.K34 CB = 31.932(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.2979e-01 1.K34 H = 8.339(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0388e-01 1.K34 N = 116.425(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.1990e-01 1.S35 C = 177.573(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.6005e-02 1.S35 CA = 61.305(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.1174e-01 1.S35 CB = 62.514(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.8489e-01 1.S35 H = 7.694(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.2060e-01 1.S35 N = 114.852(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.8498e-01 1.E36 C = 178.571(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.8304e-01 1.E36 CA = 58.927(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.4195e-01 1.E36 CB = 30.895(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.0688e-01 1.E36 H = 8.691(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.4063e-01 1.E36 N = 123.356(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.4021e-01 1.L37 C = 177.732(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.0785e-01 1.L37 CA = 57.887(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.8718e-01 1.L37 CB = 41.647(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.2434e-01 1.L37 H = 8.883(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.1508e-01 1.L37 N = 118.658(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.1163e-01 1.K38 C = 179.197(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.0107e-01 1.K38 CA = 60.076(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.5534e-01 1.K38 CB = 31.761(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.6320e-01 1.K38 H = 7.999(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.5023e-01 1.K38 N = 118.4(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.8211e-01 1.E39 C = 176.321(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.7830e-01 1.E39 CA = 59.885(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.1972e-01 1.E39 CB = 29.199(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.3728e-01 1.E39 H = 7.834(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.0053e-01 1.E39 N = 121.542(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.0214e-01 1.L40 C = 179.344(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.3448e-01 1.L40 CA = 59.363(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.8871e-02 1.L40 CB = 41.855(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.0876e-01 1.L40 H = 7.91(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.2250e-01 1.L40 N = 120.883(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0219e-01 1.L41 C = 178.085(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8024e-01 1.L41 CA = 59.04(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.0835e-01 1.L41 CB = 42.286(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.8981e-01 1.L41 H = 8.459(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.2461e-01 1.L41 N = 117.969(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.1843e-01 1.T42 C = 176.435(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.8161e-01 1.T42 CA = 65.675(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.8221e-01 1.T42 CB = 69.732(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.9902e-01 1.T42 H = 7.931(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.1821e-01 1.T42 N = 108.002(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.1836e-01 1.R43 C = 178.693(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.6075e-01 1.R43 CA = 57.513(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.4772e-01 1.R43 CB = 30.911(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.0821e-01 1.R43 H = 8.215(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.6731e-01 1.R43 N = 116.166(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.0794e-01 1.E44 C = 177.324(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.1590e-01 1.E44 CA = 54.898(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.4652e-01 1.E44 CB = 29.383(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.1546e-01 1.E44 H = 8.479(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.0062e-01 1.E44 N = 113.118(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.9998e-02 1.L45 C = 175.226(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.7298e-01 1.L45 CA = 52.941(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0848e-01 1.L45 CB = 43.187(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.4087e-01 1.L45 H = 7.507(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.6601e-01 1.L45 N = 118.583(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.0076e-01 1.P46 C = 180.491(D), Expected = 176.75, Std = 1.5100, ChiSquare = 1.3231e-02 1.P46 CA = 66.039(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.4711e-02 1.P46 CB = 30.901(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.2126e-01 1.P46 N = 134.699(D), Expected = 134.16, Std = 6.6200, ChiSquare = 9.3511e-01 1.S47 C = 175.12(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.7128e-01 1.S47 CA = 60.892(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.9405e-01 1.S47 CB = 61.738(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.6355e-01 1.S47 H = 9.838(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.2740e-03 1.S47 N = 116.765(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.9041e-01 1.F48 C = 174.932(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.0628e-01 1.F48 CA = 58.787(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.8324e-01 1.F48 CB = 39.271(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.3083e-01 1.F48 H = 7.984(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.0152e-01 1.F48 N = 117.676(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.0692e-01 1.L49 C = 177.391(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.3951e-01 1.L49 CA = 55.899(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.9579e-01 1.L49 CB = 42.631(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.6442e-01 1.L49 H = 7.226(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.2244e-01 1.L49 N = 119.621(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.6590e-01 1.G50 C = 174.434(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.6418e-01 1.G50 CA = 45.045(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.1995e-01 1.G50 H = 8.222(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.6804e-01 1.G50 N = 107.652(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.0206e-01 1.K51 C = 177.554(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.4767e-01 1.K51 CA = 56.909(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.8513e-01 1.K51 CB = 32.762(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.8745e-01 1.K51 H = 8.98(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.8795e-01 1.K51 N = 120.95(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.7884e-01 1.R52 C = 175.845(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.8076e-01 1.R52 CA = 55.43(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.6186e-01 1.R52 CB = 29.829(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.3411e-01 1.R52 H = 8.293(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.3076e-01 1.R52 N = 119.933(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.1374e-01 1.T53 C = 173.699(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.3276e-01 1.T53 CA = 61.603(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.1171e-01 1.T53 CB = 69.009(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.5825e-01 1.T53 H = 8.155(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.9095e-01 1.T53 N = 114.903(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.1333e-01 1.D54 C = 175.92(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.8386e-01 1.D54 CA = 52.781(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.4702e-01 1.D54 CB = 41.834(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.5594e-01 1.D54 H = 8.013(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.0860e-01 1.D54 N = 123.265(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.9811e-01 1.E55 C = 178.873(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.0434e-01 1.E55 CA = 59.52(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.9251e-01 1.E55 CB = 29.229(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.4978e-01 1.E55 H = 8.666(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.6902e-01 1.E55 N = 121.093(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.0325e-01 1.A56 C = 180.395(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.1259e-01 1.A56 CA = 54.984(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.5169e-01 1.A56 CB = 17.711(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.7781e-01 1.A56 H = 8.271(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0580e-01 1.A56 N = 121.941(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.1576e-01 1.A57 C = 180.662(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.7012e-01 1.A57 CA = 54.914(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.7027e-01 1.A57 CB = 18.268(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.8514e-01 1.A57 H = 7.977(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1014e-01 1.A57 N = 122.206(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.7238e-01 1.F58 C = 177.579(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.7796e-01 1.F58 CA = 62.839(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.4062e-02 1.F58 CB = 39.087(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.6570e-01 1.F58 H = 8.008(D), Expected = 8.36, Std = 0.7200, ChiSquare = 6.2492e-01 1.F58 N = 117.42(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.6853e-01 1.Q59 C = 178.347(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.9620e-01 1.Q59 CA = 58.871(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.8227e-01 1.Q59 CB = 27.698(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.1234e-01 1.Q59 H = 8.4(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.6030e-01 1.Q59 N = 120.561(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.5214e-01 1.K60 C = 179.14(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.1130e-01 1.K60 CA = 59.165(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.1402e-01 1.K60 CB = 31.939(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.3259e-01 1.K60 H = 7.924(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.5752e-01 1.K60 N = 120.447(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.7292e-01 1.L61 C = 178.059(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8927e-01 1.L61 CA = 58.42(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.8866e-01 1.L61 CB = 41.316(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.9700e-01 1.L61 H = 7.859(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.6816e-01 1.L61 N = 119.825(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.0181e-01 1.M62 C = 177.067(D), Expected = 176.18, Std = 2.0900, ChiSquare = 6.7127e-01 1.M62 CA = 58.569(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.7016e-01 1.M62 CB = 30.528(D), Expected = 32.99, Std = 2.2400, ChiSquare = 2.7172e-01 1.M62 H = 8.233(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.6411e-01 1.M62 N = 118.447(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.4536e-01 1.S63 C = 176.413(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.9721e-01 1.S63 CA = 61.47(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.8401e-01 1.S63 CB = 62.812(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.0441e-01 1.S63 H = 8.051(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.9792e-01 1.S63 N = 111.581(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.8189e-01 1.N64 C = 175.15(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.4655e-01 1.N64 CA = 55.563(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.8190e-01 1.N64 CB = 39.255(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.3814e-01 1.N64 H = 7.679(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.9408e-01 1.N64 N = 117.5(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.2271e-01 1.L65 C = 178.185(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4615e-01 1.L65 CA = 56.236(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.7243e-01 1.L65 CB = 42.979(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.2195e-01 1.L65 H = 7.954(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.7112e-01 1.L65 N = 117.334(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.4584e-01 1.D66 C = 176.819(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.1077e-01 1.D66 CA = 52.661(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.1755e-01 1.D66 CB = 39.655(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.4955e-01 1.D66 H = 7.743(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.2828e-01 1.D66 N = 116.47(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.7885e-01 1.S67 C = 176.16(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.7060e-01 1.S67 CA = 60.322(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.3898e-01 1.S67 CB = 63.073(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.2327e-01 1.S67 H = 8.218(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.1631e-01 1.S67 N = 122.574(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.3765e-02 1.N68 C = 174.831(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.0626e-01 1.N68 CA = 51.927(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.9090e-01 1.N68 CB = 36.979(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.1133e-01 1.N68 H = 8.137(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.4728e-01 1.N68 N = 116.664(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.7392e-01 1.R69 C = 175.482(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.4757e-01 1.R69 CA = 57.317(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.1281e-01 1.R69 CB = 26.737(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.0344e-02 1.R69 H = 7.644(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.2854e-01 1.R69 N = 115.208(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.2862e-01 1.D70 C = 177.216(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.4101e-01 1.D70 CA = 52.881(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.7286e-01 1.D70 CB = 40.557(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.4196e-01 1.D70 H = 8.708(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.9258e-01 1.D70 N = 119.806(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.2692e-01 1.N71 C = 173.076(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.2031e-01 1.N71 CA = 55.154(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.9061e-01 1.N71 CB = 37.839(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.1458e-01 1.N71 H = 10.365(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.3077e-03 1.N71 N = 116.793(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.9592e-01 1.E72 C = 175.542(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.9586e-01 1.E72 CA = 54.849(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.3709e-01 1.E72 CB = 35.431(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.6230e-03 1.E72 H = 7.761(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.3484e-01 1.E72 N = 116.244(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.0343e-01 1.V73 C = 175.928(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7122e-01 1.V73 CA = 61.259(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.6689e-01 1.V73 CB = 33.265(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.6503e-01 1.V73 H = 9.999(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.0749e-02 1.V73 N = 125.896(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.9483e-01 1.D74 C = 174.926(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.9963e-01 1.D74 CA = 52.401(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.5949e-01 1.D74 CB = 41.298(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9639e-01 1.D74 H = 9.098(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.7427e-01 1.D74 N = 128.747(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.5934e-02 1.F75 C = 177.469(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.0318e-01 1.F75 CA = 63.304(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.2084e-02 1.F75 CB = 38.97(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.2552e-01 1.F75 H = 8.91(D), Expected = 8.36, Std = 0.7200, ChiSquare = 4.4493e-01 1.F75 N = 117.966(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.5234e-01 1.Q76 C = 177.982(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.9120e-01 1.Q76 CA = 60.663(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.5797e-02 1.Q76 CB = 28.107(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.5181e-01 1.Q76 H = 8.259(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.4730e-01 1.Q76 N = 120.999(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.5804e-01 1.E77 C = 180.719(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.8399e-02 1.E77 CA = 58.409(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.0233e-01 1.E77 CB = 30.625(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.2067e-01 1.E77 H = 8.751(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.7550e-01 1.E77 N = 118.761(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.8331e-01 1.Y78 C = 175.882(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.0862e-01 1.Y78 CA = 60.157(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.1934e-01 1.Y78 CB = 38.192(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.0152e-01 1.Y78 H = 8.926(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.0646e-01 1.Y78 N = 124.095(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.9466e-01 1.C79 C = 178.465(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.9495e-02 1.C79 CA = 65.171(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.9078e-02 1.C79 CB = 25.33(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.3352e-01 1.C79 H = 8.414(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.7143e-01 1.C79 N = 122.912(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.5456e-01 1.V80 C = 177.654(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.8438e-01 1.V80 CA = 67.394(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.6403e-02 1.V80 CB = 31.227(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.0110e-01 1.V80 H = 8.35(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.2864e-01 1.V80 N = 121.71(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.0009e-01 1.F81 C = 176.364(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.3523e-01 1.F81 CA = 59.142(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.7944e-01 1.F81 CB = 37.75(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.8382e-01 1.F81 H = 8.165(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.8652e-01 1.F81 N = 122.016(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.0793e-01 1.L82 C = 178.954(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.2124e-01 1.L82 CA = 57.559(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.6265e-01 1.L82 CB = 40.012(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.2158e-01 1.L82 H = 8.067(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.0199e-01 1.L82 N = 116.821(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.9634e-01 1.S83 C = 175.393(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.5313e-01 1.S83 CA = 63.484(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.1366e-02 1.S83 CB = 62.673(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.4637e-01 1.S83 H = 8.108(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.7065e-01 1.S83 N = 115.96(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.2757e-01 1.C84 C = 178.274(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.0832e-01 1.C84 CA = 64.406(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.6709e-02 1.C84 CB = 26.445(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.1450e-01 1.C84 H = 8.487(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.8489e-01 1.C84 N = 120.554(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.3404e-01 1.I85 C = 177.938(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.7682e-01 1.I85 CA = 65.417(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5546e-01 1.I85 CB = 36.489(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.8919e-01 1.I85 H = 7.696(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.9044e-01 1.I85 N = 120.508(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.2398e-01 1.A86 C = 179.537(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.9886e-01 1.A86 CA = 56.12(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.3231e-01 1.A86 CB = 17.307(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.5206e-01 1.A86 H = 8.73(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.7706e-01 1.A86 N = 124.627(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.9311e-01 1.M87 C = 178.855(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.0058e-01 1.M87 CA = 59.657(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.1170e-01 1.M87 CB = 33.128(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.5088e-01 1.M87 H = 8.603(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.6755e-01 1.M87 N = 114.604(D), Expected = 120.09, Std = 3.5700, ChiSquare = 1.2437e-01 1.M88 C = 177.9(D), Expected = 176.18, Std = 2.0900, ChiSquare = 4.1053e-01 1.M88 CA = 58.414(D), Expected = 56.11, Std = 2.2300, ChiSquare = 3.0152e-01 1.M88 CB = 32.811(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.3631e-01 1.M88 H = 7.649(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.0852e-01 1.M88 N = 119.869(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.5064e-01 1.C89 C = 174.436(D), Expected = 174.95, Std = 2.0700, ChiSquare = 8.0390e-01 1.C89 CA = 61.508(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.3537e-01 1.C89 CB = 27.391(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.9620e-01 1.C89 H = 7.999(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.5950e-01 1.C89 N = 116.819(D), Expected = 120.17, Std = 4.6400, ChiSquare = 4.7017e-01 1.N90 C = 173.528(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.3046e-01 1.N90 CA = 53.587(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.8006e-01 1.N90 CB = 39.586(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.9599e-01 1.N90 H = 7.592(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.3511e-01 1.N90 N = 118.365(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.8850e-01 1.E91 C = 180.743(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.7016e-02 1.E91 CA = 58.273(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.4840e-01 1.E91 CB = 30.801(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.4560e-01 1.E91 H = 7.254(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.8193e-02 1.E91 N = 124.721(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.4439e-01