Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.24 K 0.21 Q 0.14 R 0.12 H 0.11 W 0.07 E 0.05 V 0.01 C Shift Assignments>> C :: 175.615(D) CA :: 55.785(D) CB :: 32.668(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 :: 8.518(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 :: 122.712(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.27 K 0.15 F 0.07 N 0.07 R 0.05 Y 0.05 C Shift Assignments>> C :: 175.837(D) CA :: 54.040(D) CB :: 41.761(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 :: 8.092(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.489(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.32 Q 0.22 K 0.16 E 0.12 N 0.03 H 0.03 R 0.02 Y 0.02 W 0.01 F 0.01 C Shift Assignments>> C :: 175.583(D) CA :: 54.454(D) CB :: 34.828(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 :: 9.100(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 :: 121.093(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.27 L 0.22 F 0.15 Y 0.12 K 0.12 N 0.07 R 0.01 I 0.01 C Shift Assignments>> C :: 175.313(D) CA :: 55.447(D) CB :: 40.958(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 :: 8.422(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.568(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.73 L 0.18 R 0.02 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 175.969(D) CA :: 56.194(D) CB :: 45.404(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 :: 9.282(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 :: 125.050(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.79 L 0.19 C Shift Assignments>> C :: 174.860(D) CA :: 53.599(D) CB :: 49.773(S) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.362(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 :: 114.569(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.34 M 0.2 N 0.11 Y 0.09 K 0.07 Q 0.05 F 0.05 I 0.01 HN Overlap>> 1.I54 1.I54 C Shift Assignments>> C :: 175.737(D) CA :: 55.249(D) CB :: 36.040(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 :: 8.568(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 :: 118.522(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 175.562(D) CA :: 46.558(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.327(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.266(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.36 R 0.27 D 0.16 G 0.07 K 0.04 F 0.04 Y 0.02 N 0.01 C Shift Assignments>> C :: 177.995(D) CA :: 54.079(D) CB :: 43.367(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 :: 8.924(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 :: 119.536(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 L 0.21 N 0.2 K 0.06 F 0.06 Y 0.04 R 0.01 C Shift Assignments>> C :: 176.691(D) CA :: 52.707(D) CB :: 41.156(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 :: 8.897 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.197 Ave N Shift Values>> N :: 120.65(3.86) 1.Q11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.21 W 0.2 K 0.12 E 0.12 Q 0.09 H 0.09 R 0.08 V 0.02 M 0.01 C Shift Assignments>> C :: 177.178(D) CA :: 60.060(D) CB :: 29.039(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 :: 8.684(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.324(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.2 I 0.18 K 0.13 E 0.13 Q 0.1 H 0.09 R 0.08 V 0.02 M 0.01 C Shift Assignments>> C :: 180.334(D) CA :: 59.837(D) CB :: 29.066(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.052(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 :: 118.883(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.16 K 0.14 R 0.14 V 0.13 E 0.11 H 0.11 M 0.11 Q 0.05 I 0.01 C Shift Assignments>> C :: 178.676(D) CA :: 59.189(D) CB :: 31.794(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 :: 9.226(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 :: 120.203(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.64 A 0.31 I 0.04 C Shift Assignments>> C :: 178.377(D) CA :: 55.183(D) CB :: 17.541(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.422(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.327(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.25 N 0.22 Y 0.18 F 0.12 M 0.09 D 0.03 I 0.02 K 0.02 L 0.01 C Shift Assignments>> C :: 178.563(D) CA :: 55.431(D) CB :: 37.133(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 :: 8.319(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 :: 116.191(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.2 E 0.15 K 0.13 I 0.12 H 0.11 Q 0.1 R 0.1 V 0.02 M 0.02 HN Overlap>> 1.A19 1.F47 1.A19 1.F47 C Shift Assignments>> C :: 178.133(D) CA :: 59.491(D) CB :: 29.367(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 :: 7.896(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 :: 121.960(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.75 P 0.17 I 0.06 C Shift Assignments>> C :: 177.375(D) CA :: 67.020(D) CB :: 31.136(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.844(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 :: 117.913(D) Ave N Shift Values>> N :: 121.14(4.54) 1.I18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.8 V 0.11 Y 0.04 F 0.02 C Shift Assignments>> C :: 178.202(D) CA :: 64.530(D) CB :: 36.850(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.134(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 :: 117.739(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.58 A 0.36 I 0.04 HN Overlap>> 1.E16 1.E16 C Shift Assignments>> C :: 180.705(D) CA :: 55.328(D) CB :: 18.096(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.831(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.956(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.68 P 0.26 I 0.04 HN Overlap>> 1.K55 1.K55 C Shift Assignments>> C :: 178.423(D) CA :: 66.463(D) CB :: 31.368(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 :: 8.013(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 :: 119.552(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.36 F 0.34 I 0.19 L 0.03 D 0.03 HN Overlap>> 1.Q69 1.Q69 C Shift Assignments>> C :: 179.848(D) CA :: 58.694(D) CB :: 39.347(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 :: 8.162 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 :: 118.911 Ave N Shift Values>> N :: 121.86(3.9) 1.Q22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.19 W 0.16 K 0.14 Q 0.12 E 0.11 R 0.11 H 0.09 L 0.02 M 0.01 C Shift Assignments>> C :: 180.311(D) CA :: 59.243(D) CB :: 28.255(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 :: 8.502(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 :: 120.318(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.18 R 0.15 M 0.14 W 0.14 H 0.13 E 0.11 Q 0.05 V 0.05 C Shift Assignments>> C :: 176.263(D) CA :: 57.931(D) CB :: 31.949(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 :: 7.654(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 :: 119.870(D) Ave N Shift Values>> N :: 120.09(3.57) 1.H24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.74 W 0.25 C Shift Assignments>> C :: 172.831(D) CA :: 55.639(D) CB :: 27.462(D) CG :: 130.700 CD2 :: 121.800 CE1 :: 136.600 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 :: 7.192(D) HD2 :: 6.370 HE1 :: 7.480 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 :: 116.508(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.N25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.32 E 0.22 Y 0.14 M 0.1 F 0.09 D 0.03 K 0.02 I 0.01 L 0.01 C Shift Assignments>> C :: 173.704(D) CA :: 54.725(D) CB :: 37.013(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 :: 7.790(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 :: 112.468(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.34 F 0.31 Y 0.3 L 0.01 C Shift Assignments>> C :: 174.582(D) CA :: 60.391(D) CB :: 39.893(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.036(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 :: 120.034(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 Q 0.16 R 0.15 E 0.15 W 0.14 K 0.12 M 0.06 C Shift Assignments>> C :: 174.451(D) CA :: 56.084(D) CB :: 29.822(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 :: 8.885 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 :: 128.475 Ave N Shift Values>> N :: 120.67(3.48) 1.A28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.58 A 0.31 K 0.05 P 0.02 C Shift Assignments>> C :: 175.207(D) CA :: 50.326(D) CB :: 23.341(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.955(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.270(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.41 N 0.23 L 0.19 K 0.05 F 0.04 Y 0.03 R 0.01 C Shift Assignments>> C :: 173.466(D) CA :: 51.843(D) CB :: 41.251(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 :: 8.755(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 :: 117.442(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.32 Q 0.22 K 0.16 E 0.12 N 0.04 H 0.03 R 0.02 Y 0.02 W 0.01 F 0.01 HN Overlap>> 1.I40 1.I40 C Shift Assignments>> C :: 175.002(D) CA :: 54.406(D) CB :: 34.833(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 :: 8.624(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 :: 120.802(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.34 Y 0.33 I 0.26 L 0.02 D 0.01 C Shift Assignments>> C :: 175.169(D) CA :: 59.705(D) CB :: 39.884(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.217(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 :: 126.815(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.37 L 0.21 N 0.17 F 0.08 K 0.07 Y 0.06 C Shift Assignments>> C :: 176.411(D) CA :: 53.692(D) CB :: 40.927(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 :: 8.852(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 :: 127.222(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 176.306(D) CA :: 57.167(D) CB :: 63.324(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.053(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 123.592(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 177.045(D) CA :: 46.565(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.653(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.930(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> K 0.17 R 0.15 W 0.14 M 0.14 H 0.12 E 0.11 V 0.08 Q 0.05 C Shift Assignments>> C :: 177.154(D) CA :: 58.421(D) CB :: 31.954(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) 1.L36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 L 0.24 K 0.13 F 0.11 Y 0.09 N 0.08 R 0.01 C Shift Assignments>> C :: 177.423(D) CA :: 54.841(D) CB :: 41.180(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 :: 7.451(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 :: 117.058(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.57 L 0.23 R 0.11 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.318(D) CA :: 44.565(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.734(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.547(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.3 Y 0.25 L 0.13 K 0.12 D 0.09 I 0.07 C Shift Assignments>> C :: 176.572(D) CA :: 57.957(D) CB :: 40.803(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 :: 9.842(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.254(D) Ave N Shift Values>> N :: 120.52(4.2) 1.S39 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 :: 172.933(D) CA :: 55.891(D) CB :: 65.590(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.139(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 :: 114.719(D) Ave N Shift Values>> N :: 116.28(3.52) 1.I40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.33 F 0.32 D 0.11 I 0.08 L 0.08 N 0.05 HN Overlap>> 1.K30 1.K30 1.R62 1.R62 C Shift Assignments>> C :: 176.014(D) CA :: 57.166(D) CB :: 39.395(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.633(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 :: 120.731(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 173.421(D) CA :: 58.980(D) CB :: 71.670(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 :: 8.957(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 :: 118.503(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.36 Y 0.2 I 0.15 F 0.11 M 0.06 K 0.03 V 0.02 Q 0.01 C Shift Assignments>> C :: 174.097(D) CA :: 58.733(D) CB :: 36.531(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 :: 8.608(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 :: 111.712(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 M 0.05 L 0.01 C Shift Assignments>> C :: 179.556 CA :: 52.335(D) CB :: 19.892(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.369(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.292(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.48 P 0.4 W 0.04 R 0.02 C Shift Assignments>> C :: 175.493(D) CA :: 62.386(D) CB :: 27.504(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 :: 9.054(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.240(D) Ave N Shift Values>> N :: 120.67(3.48) 1.P45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.99 C Shift Assignments>> C :: 177.359(D) CA :: 65.613(D) CB :: 31.158(D) CG :: 27.875(D) CD :: 50.294(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.512 HB2 :: 2.422 HB3 :: 1.858 HG2 :: 1.858 HG3 :: 1.858 HD2 :: 3.859 HD3 :: 3.627 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) N Shift Assignments>> N :: 134.627 Ave N Shift Values>> N :: 134.16(6.62) 1.D46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.34 R 0.29 D 0.14 K 0.06 F 0.05 G 0.04 Y 0.03 C Shift Assignments>> C :: 175.918(D) CA :: 54.796(D) CB :: 43.223(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 :: 7.827(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 :: 115.103(D) Ave N Shift Values>> N :: 120.65(3.86) 1.F47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.74 F 0.13 Y 0.11 HN Overlap>> 1.E16 1.E16 C Shift Assignments>> C :: 175.602(D) CA :: 63.672(D) CB :: 40.380(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 :: 7.945(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.940(D) Ave N Shift Values>> N :: 120.45(4.18) 1.T48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 177.194(D) CA :: 66.876(D) CB :: 68.311(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 :: 8.721(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.053(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.54 M 0.42 I 0.02 C Shift Assignments>> C :: 178.149(D) CA :: 54.794(D) CB :: 18.556(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.345(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.093(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.49 M 0.31 V 0.06 L 0.06 I 0.03 T 0.02 C Shift Assignments>> C :: 179.196(D) CA :: 55.908(D) CB :: 19.827(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.562(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.666(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.75 P 0.21 I 0.02 C Shift Assignments>> C :: 177.721(D) CA :: 66.766(D) CB :: 31.652(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 :: 8.243(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 :: 117.294(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Y52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.59 Y 0.17 F 0.11 E 0.06 V 0.03 C Shift Assignments>> C :: 179.508(D) CA :: 61.692(D) CB :: 37.099(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.412(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 :: 120.186(D) Ave N Shift Values>> N :: 120.52(4.2) 1.W53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.21 I 0.15 E 0.14 K 0.11 R 0.1 H 0.1 Q 0.09 V 0.04 M 0.02 C Shift Assignments>> C :: 178.694(D) CA :: 60.004(D) CB :: 29.514(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.397(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.404(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.76 V 0.18 Y 0.02 F 0.01 HN Overlap>> 1.K7 1.K7 C Shift Assignments>> C :: 178.171(D) CA :: 65.099(D) CB :: 36.602 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.550(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.453(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.16 W 0.15 R 0.14 V 0.13 M 0.11 H 0.11 E 0.11 Q 0.04 HN Overlap>> 1.V20 1.V20 C Shift Assignments>> C :: 180.380(D) CA :: 59.105(D) CB :: 31.925(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 :: 7.976(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 :: 119.625(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.700(D) CA :: 66.894(D) CB :: 68.724(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 :: 8.215(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 :: 118.423(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Y57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.34 F 0.26 I 0.25 E 0.08 M 0.01 C Shift Assignments>> C :: 173.925(D) CA :: 58.978(D) CB :: 38.034(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 :: 8.115(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 :: 117.558(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Q58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 R 0.23 K 0.23 Q 0.08 W 0.05 H 0.04 I 0.04 E 0.02 C Shift Assignments>> C :: 174.625(D) CA :: 56.736(D) CB :: 26.027(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.699(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 :: 116.921(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 D 0.26 R 0.17 G 0.08 K 0.05 N 0.04 F 0.03 Y 0.01 C Shift Assignments>> C :: 174.823(D) CA :: 52.323(D) CB :: 42.919(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 :: 8.155(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 :: 117.173(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.51 A 0.46 G 0.01 C Shift Assignments>> CA :: 60.832(D) CB :: 33.470(D) CG :: 23.958(D) CD :: 50.279(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.539(D) HB2 :: 2.136(D) HB3 :: 2.031(D) HG2 :: 1.889(D) HG3 :: 1.889(D) HD2 :: 3.678(D) HD3 :: 3.337(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) N Shift Assignments>> N :: 130.340(D) Ave N Shift Values>> N :: 134.16(6.62) 1.P61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.99 C Shift Assignments>> C :: 175.929(D) CA :: 62.668(D) CB :: 31.804(D) CG :: 27.652(D) CD :: 50.033(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.690(D) HB2 :: 2.371(D) HB3 :: 1.989(D) HG2 :: 2.085(D) HG3 :: 2.085(D) HD2 :: 3.644(D) HD3 :: 3.496(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) N Shift Assignments>> N :: 133.003(D) Ave N Shift Values>> N :: 134.16(6.62) 1.R62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 Q 0.18 R 0.14 K 0.14 W 0.13 E 0.11 M 0.06 L 0.01 HN Overlap>> 1.I40 1.I40 C Shift Assignments>> C :: 174.339(D) CA :: 54.499(D) CB :: 29.466(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 :: 8.536(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.718(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.P63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> P 0.99 C Shift Assignments>> C :: 176.909(D) CA :: 62.879(D) CB :: 32.105(D) CG :: 27.445(D) CD :: 50.397(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.408(D) HB2 :: 2.294(D) HB3 :: 1.882(D) HG2 :: 2.033(D) HG3 :: 2.033(D) HD2 :: 3.786(D) HD3 :: 3.633(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) N Shift Assignments>> N :: 137.113 Ave N Shift Values>> N :: 134.16(6.62) 1.R64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 H 0.17 E 0.16 W 0.16 Q 0.12 M 0.09 K 0.08 V 0.01 C Shift Assignments>> C :: 176.705(D) CA :: 56.843(D) CB :: 30.636(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 :: 8.938(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.964(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.V65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 P 0.26 W 0.04 K 0.03 R 0.01 Q 0.01 M 0.01 H 0.01 I 0.01 C Shift Assignments>> C :: 175.784(D) CA :: 62.114(D) CB :: 33.010(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 :: 8.109 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.387 Ave N Shift Values>> N :: 121.14(4.54) 1.E66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 R 0.17 E 0.16 W 0.15 Q 0.14 M 0.08 K 0.08 C Shift Assignments>> C :: 176.486(D) CA :: 56.500(D) CB :: 30.275(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 :: 124.457(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 Y 0.22 F 0.19 C Shift Assignments>> C :: 176.074(D) CA :: 61.377(D) CB :: 38.644(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.158 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.439 Ave N Shift Values>> N :: 121.46(4.28) 1.A68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.11 C Shift Assignments>> C :: 177.539(D) CA :: 52.724(D) CB :: 19.169(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.332(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.201(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.17 H 0.17 K 0.15 W 0.14 E 0.13 R 0.13 M 0.05 I 0.01 L 0.01 HN Overlap>> 1.L21 1.L21 C Shift Assignments>> C :: 175.612(D) CA :: 55.793(D) CB :: 29.448(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 :: 8.180(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.938(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.26 K 0.21 Q 0.2 R 0.1 H 0.09 W 0.05 E 0.03 V 0.01 HN Overlap>> 1.F71 1.F71 C Shift Assignments>> C :: 175.302(D) CA :: 55.515(D) CB :: 33.100(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 :: 8.162(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.321(D) Ave N Shift Values>> N :: 120.09(3.57) 1.F71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.22 N 0.21 F 0.21 D 0.2 L 0.09 I 0.02 HN Overlap>> 1.M70 1.M70 C Shift Assignments>> C :: 173.543 CA :: 55.488(D) CB :: 39.162(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 :: 8.161(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.243(D) Ave N Shift Values>> N :: 120.45(4.18) 1.P72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.402(D) CA :: 63.131(D) CB :: 32.055(D) CG :: 26.439 CD :: 49.359 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.409 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.A73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 M 0.06 L 0.01 C Shift Assignments>> C :: 176.542(D) CA :: 52.294(D) CB :: 19.632(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.402(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.239(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 K 0.21 D 0.15 R 0.15 F 0.1 Y 0.07 N 0.01 C Shift Assignments>> C :: 180.896(D) CA :: 55.877(D) CB :: 42.283(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 :: 7.875(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 :: 125.166(D) Ave N Shift Values>> N :: 120.65(3.86) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 73 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 74 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 74 #Suspicious: 0 C Shift Results: #Consistent: 8 #Duplicate: 222 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 15 #Duplicate: 84 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 7 #Duplicate: 65 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K1 C = 175.615(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.0830e-01 1.K1 CA = 55.785(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.9643e-01 1.K1 CB = 32.668(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.4536e-01 1.K1 H = 8.518(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.8461e-01 1.K1 N = 122.712(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.5932e-01 1.D2 C = 175.837(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.4767e-01 1.D2 CA = 54.040(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.4882e-01 1.D2 CB = 41.761(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.8656e-01 1.D2 H = 8.092(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.0702e-01 1.D2 N = 121.489(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.2793e-01 1.K3 C = 175.583(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.9715e-01 1.K3 CA = 54.454(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.5657e-01 1.K3 CB = 34.828(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.5223e-01 1.K3 H = 9.100(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.2935e-01 1.K3 N = 121.093(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.9090e-01 1.D4 C = 175.313(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.3451e-01 1.D4 CA = 55.447(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.0922e-01 1.D4 CB = 40.958(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.6160e-01 1.D4 H = 8.422(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4688e-01 1.D4 N = 122.568(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.1927e-01 1.L5 C = 175.969(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.0609e-01 1.L5 CA = 56.194(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.8756e-01 1.L5 CB = 45.404(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9816e-02 1.L5 H = 9.282(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.0556e-01 1.L5 N = 125.050(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.1339e-01 1.L6 C = 174.860(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.8204e-01 1.L6 CA = 53.599(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.4271e-01 1.L6 CB = 49.773(S), Expected = 42.31, Std = 1.8800, ChiSquare = 7.1969e-05 1.L6 H = 7.362(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.8175e-01 1.L6 N = 114.569(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.1555e-02 1.K7 C = 175.737(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.5163e-01 1.K7 CA = 55.249(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.3942e-01 1.K7 CB = 36.040(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.7874e-02 1.K7 H = 8.568(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.2869e-01 1.K7 N = 118.522(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.0250e-01 1.G8 C = 175.562(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.6812e-01 1.G8 CA = 46.558(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.6733e-01 1.G8 H = 8.327(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.9632e-01 1.G8 N = 108.266(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.1676e-01 1.L9 C = 177.995(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.1175e-01 1.L9 CA = 54.079(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.6939e-01 1.L9 CB = 43.367(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.7396e-01 1.L9 H = 8.924(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8566e-01 1.L9 N = 119.536(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.5124e-01 1.D10 C = 176.691(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.6793e-01 1.D10 CA = 52.707(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.2864e-01 1.D10 CB = 41.156(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.6472e-01 1.Q11 C = 177.178(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.5623e-01 1.Q11 CA = 60.060(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.0292e-01 1.Q11 CB = 29.039(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.3388e-01 1.Q11 H = 8.684(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.3161e-01 1.Q11 N = 117.324(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.7598e-01 1.E12 C = 180.334(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.5665e-02 1.E12 CA = 59.837(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.2847e-01 1.E12 CB = 29.066(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8312e-01 1.E12 H = 8.052(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.3751e-01 1.E12 N = 118.883(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.0760e-01 1.Q13 C = 178.676(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.2500e-01 1.Q13 CA = 59.189(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.2102e-01 1.Q13 CB = 31.794(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.5250e-01 1.Q13 H = 9.226(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.8179e-02 1.Q13 N = 120.203(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.3072e-01 1.A14 C = 178.377(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.6489e-01 1.A14 CA = 55.183(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.0216e-01 1.A14 CB = 17.541(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.2213e-01 1.A14 H = 8.422(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1138e-01 1.A14 N = 119.327(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.7023e-01 1.N15 C = 178.563(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.5818e-02 1.N15 CA = 55.431(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.1449e-01 1.N15 CB = 37.133(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.5689e-01 1.N15 H = 8.319(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.7341e-01 1.N15 N = 116.191(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.9672e-01 1.E16 C = 178.133(D), Expected = 176.87, Std = 1.9500, ChiSquare = 5.1718e-01 1.E16 CA = 59.491(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.9892e-01 1.E16 CB = 29.367(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.0853e-01 1.E16 H = 7.896(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.6198e-01 1.E16 N = 121.960(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.1087e-01 1.V17 C = 177.375(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.5565e-01 1.V17 CA = 67.020(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.1321e-01 1.V17 CB = 31.136(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.7320e-01 1.V17 H = 7.844(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.0562e-01 1.V17 N = 117.913(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.7721e-01 1.I18 C = 178.202(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.2058e-01 1.I18 CA = 64.530(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.7591e-01 1.I18 CB = 36.850(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.7822e-01 1.I18 H = 8.134(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.3000e-01 1.I18 N = 117.739(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.8463e-01 1.A19 C = 180.705(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.6392e-01 1.A19 CA = 55.328(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.6914e-01 1.A19 CB = 18.096(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.1746e-01 1.A19 H = 7.831(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.3855e-01 1.A19 N = 121.956(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.1893e-01 1.V20 C = 178.423(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.4014e-01 1.V20 CA = 66.463(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.6478e-01 1.V20 CB = 31.368(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.4672e-01 1.V20 H = 8.013(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.7929e-01 1.V20 N = 119.552(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.2650e-01 1.L21 C = 179.848(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.4890e-01 1.L21 CA = 58.694(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.4897e-01 1.L21 CB = 39.347(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.1501e-01 1.Q22 C = 180.311(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.0190e-02 1.Q22 CA = 59.243(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.1164e-01 1.Q22 CB = 28.255(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.0744e-01 1.Q22 H = 8.502(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.3267e-01 1.Q22 N = 120.318(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.0536e-01 1.M23 C = 176.263(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.6832e-01 1.M23 CA = 57.931(D), Expected = 56.11, Std = 2.2300, ChiSquare = 4.1416e-01 1.M23 CB = 31.949(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.4212e-01 1.M23 H = 7.654(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.1250e-01 1.M23 N = 119.870(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.5086e-01 1.H24 C = 172.831(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.1948e-01 1.H24 CA = 55.639(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.0292e-01 1.H24 CB = 27.462(D), Expected = 30.24, Std = 2.0700, ChiSquare = 1.7959e-01 1.H24 H = 7.192(D), Expected = 8.24, Std = 0.6800, ChiSquare = 1.2327e-01 1.H24 N = 116.508(D), Expected = 119.69, Std = 4.0000, ChiSquare = 4.2632e-01 1.N25 C = 173.704(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.8165e-01 1.N25 CA = 54.725(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.2849e-01 1.N25 CB = 37.013(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.2105e-01 1.N25 H = 7.790(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.8265e-01 1.N25 N = 112.468(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.0883e-01 1.I26 C = 174.582(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.0899e-01 1.I26 CA = 60.391(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.4922e-01 1.I26 CB = 39.893(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.3181e-01 1.I26 H = 8.036(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.1973e-01 1.I26 N = 120.034(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.3900e-01 1.E27 C = 174.451(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.1479e-01 1.E27 CA = 56.084(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.5426e-01 1.E27 CB = 29.822(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.1296e-01 1.A28 C = 175.207(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.3436e-01 1.A28 CA = 50.326(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.5525e-01 1.A28 CB = 23.341(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.7949e-02 1.A28 H = 7.955(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.8303e-01 1.A28 N = 127.270(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.5377e-01 1.N29 C = 173.466(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.1354e-01 1.N29 CA = 51.843(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.6671e-01 1.N29 CB = 41.251(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.2967e-01 1.N29 H = 8.755(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.1007e-01 1.N29 N = 117.442(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.1196e-01 1.K30 C = 175.002(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.1279e-01 1.K30 CA = 54.406(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.4753e-01 1.K30 CB = 34.833(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.5107e-01 1.K30 H = 8.624(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.6948e-01 1.K30 N = 120.802(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.4755e-01 1.I31 C = 175.169(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.2282e-01 1.I31 CA = 59.705(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.7720e-01 1.I31 CB = 39.884(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.3474e-01 1.I31 H = 9.217(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.6822e-01 1.I31 N = 126.815(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.1087e-01 1.D32 C = 176.411(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.9498e-01 1.D32 CA = 53.692(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.2298e-01 1.D32 CB = 40.927(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.7685e-01 1.D32 H = 8.852(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.5006e-01 1.D32 N = 127.222(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.8645e-02 1.S33 C = 176.306(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.2697e-01 1.S33 CA = 57.167(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.5311e-01 1.S33 CB = 63.324(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.4774e-01 1.S33 H = 8.053(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.0043e-01 1.S33 N = 123.592(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.7776e-02 1.G34 C = 177.045(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.1252e-02 1.G34 CA = 46.565(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.6456e-01 1.G34 H = 8.653(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.1924e-01 1.G34 N = 112.930(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.9958e-01 1.K35 C = 177.154(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.9718e-01 1.K35 CA = 58.421(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.0373e-01 1.K35 CB = 31.954(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.3860e-01 1.L36 C = 177.423(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.2689e-01 1.L36 CA = 54.841(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.1457e-01 1.L36 CB = 41.180(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.4780e-01 1.L36 H = 7.451(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.3074e-01 1.L36 N = 117.058(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.1822e-01 1.G37 C = 173.318(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.6905e-01 1.G37 CA = 44.565(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.5800e-01 1.G37 H = 7.734(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.5918e-01 1.G37 N = 107.547(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.8329e-01 1.Y38 C = 176.572(D), Expected = 175.40, Std = 1.9900, ChiSquare = 5.5590e-01 1.Y38 CA = 57.957(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.4505e-01 1.Y38 CB = 40.803(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.9235e-01 1.Y38 H = 9.842(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.7076e-02 1.Y38 N = 119.254(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.6309e-01 1.S39 C = 172.933(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.2668e-01 1.S39 CA = 55.891(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.7173e-01 1.S39 CB = 65.590(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.2649e-01 1.S39 H = 9.139(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.4541e-01 1.S39 N = 114.719(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.5743e-01 1.I40 C = 176.014(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.3193e-01 1.I40 CA = 57.166(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.7275e-02 1.I40 CB = 39.395(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.0490e-01 1.I40 H = 8.633(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.0368e-01 1.I40 N = 120.731(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.6475e-01 1.T41 C = 173.421(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.2491e-01 1.T41 CA = 58.980(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.1095e-01 1.T41 CB = 71.670(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.3397e-01 1.T41 H = 8.957(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.4750e-01 1.T41 N = 118.503(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.1630e-01 1.V42 C = 174.097(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.2280e-01 1.V42 CA = 58.733(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.8897e-01 1.V42 CB = 36.531(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3715e-02 1.V42 H = 8.608(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.3505e-01 1.V42 N = 111.712(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.7834e-02 1.A43 CA = 52.335(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.8433e-01 1.A43 CB = 19.892(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.2983e-01 1.A43 H = 9.369(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.1375e-02 1.A43 N = 125.292(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.6024e-01 1.E44 C = 175.493(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.8009e-01 1.E44 CA = 62.386(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.5354e-02 1.E44 CB = 27.504(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.4512e-01 1.E44 H = 9.054(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.1978e-01 1.E44 N = 122.240(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.5188e-01 1.P45 C = 177.359(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.8672e-01 1.P45 CA = 65.613(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.3310e-01 1.P45 CB = 31.158(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.5758e-01 1.P45 CG = 27.875(D), Expected = 27.17, Std = 1.0900, ChiSquare = 5.1777e-01 1.P45 CD = 50.294(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.7905e-01 1.D46 C = 175.918(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.8299e-01 1.D46 CA = 54.796(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.5836e-01 1.D46 CB = 43.223(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.4809e-01 1.D46 H = 7.827(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.0498e-01 1.D46 N = 115.103(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.5070e-01 1.F47 C = 175.602(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.2713e-01 1.F47 CA = 63.672(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.9565e-02 1.F47 CB = 40.380(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.5197e-01 1.F47 H = 7.945(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.6435e-01 1.F47 N = 121.940(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.2150e-01 1.T48 C = 177.194(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3157e-01 1.T48 CA = 66.876(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.2227e-02 1.T48 CB = 68.311(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.8400e-01 1.T48 H = 8.721(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.3786e-01 1.T48 N = 113.053(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.1826e-01 1.A49 C = 178.149(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.4773e-01 1.A49 CA = 54.794(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.0352e-01 1.A49 CB = 18.556(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.0407e-01 1.A49 H = 8.345(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.0904e-01 1.A49 N = 125.093(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.9870e-01 1.A50 C = 179.196(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.9425e-01 1.A50 CA = 55.908(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.6212e-01 1.A50 CB = 19.827(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.5527e-01 1.A50 H = 8.562(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.4629e-01 1.A50 N = 119.666(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.1404e-01 1.V51 C = 177.721(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.6882e-01 1.V51 CA = 66.766(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3489e-01 1.V51 CB = 31.652(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.4702e-01 1.V51 H = 8.243(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.4408e-01 1.V51 N = 117.294(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.9692e-01 1.Y52 C = 179.508(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.8987e-02 1.Y52 CA = 61.692(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.5586e-01 1.Y52 CB = 37.099(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.0384e-01 1.Y52 H = 7.412(D), Expected = 8.32, Std = 0.7300, ChiSquare = 2.1356e-01 1.Y52 N = 120.186(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.3662e-01 1.W53 C = 178.694(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.0034e-01 1.W53 CA = 60.004(D), Expected = 57.66, Std = 2.5800, ChiSquare = 3.6360e-01 1.W53 CB = 29.514(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.0509e-01 1.W53 H = 8.397(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.9226e-01 1.W53 N = 122.404(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.6249e-01 1.I54 C = 178.171(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.2672e-01 1.I54 CA = 65.099(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.9296e-01 1.I54 H = 8.550(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9132e-01 1.I54 N = 118.453(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.8232e-01 1.K55 C = 180.380(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.1484e-02 1.K55 CA = 59.105(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.2731e-01 1.K55 CB = 31.925(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.2700e-01 1.K55 H = 7.976(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.2134e-01 1.K55 N = 119.625(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.0544e-01 1.T56 C = 175.700(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.0984e-01 1.T56 CA = 66.894(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.1132e-02 1.T56 CB = 68.724(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.3712e-01 1.T56 H = 8.215(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.6784e-01 1.T56 N = 118.423(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.2725e-01 1.Y57 C = 173.925(D), Expected = 175.40, Std = 1.9900, ChiSquare = 4.5857e-01 1.Y57 CA = 58.978(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.3548e-01 1.Y57 CB = 38.034(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.5160e-01 1.Y57 H = 8.115(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.7885e-01 1.Y57 N = 117.558(D), Expected = 120.52, Std = 4.2000, ChiSquare = 4.8066e-01 1.Q58 C = 174.625(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.8753e-01 1.Q58 CA = 56.736(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.3817e-01 1.Q58 CB = 26.027(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.2226e-02 1.Q58 H = 7.699(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.7721e-01 1.Q58 N = 116.921(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.0953e-01 1.L59 C = 174.823(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.7376e-01 1.L59 CA = 52.323(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.2165e-01 1.L59 CB = 42.919(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.4599e-01 1.L59 H = 8.155(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.0814e-01 1.L59 N = 117.173(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.2944e-01 1.P60 CA = 60.832(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.0030e-01 1.P60 CB = 33.470(D), Expected = 31.85, Std = 1.1800, ChiSquare = 1.6979e-01 1.P60 CG = 23.958(D), Expected = 27.17, Std = 1.0900, ChiSquare = 3.2109e-03 1.P60 CD = 50.279(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.6697e-01 1.P60 HA = 4.539(D), Expected = 4.40, Std = 0.3300, ChiSquare = 6.7360e-01 1.P60 HB2 = 2.136(D), Expected = 2.08, Std = 0.3500, ChiSquare = 8.7288e-01 1.P60 HB3 = 2.031(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.3138e-01 1.P60 HG2 = 1.889(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.9478e-01 1.P60 HG3 = 1.889(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.7341e-01 1.P60 HD2 = 3.678(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.3624e-01 1.P60 HD3 = 3.337(D), Expected = 3.61, Std = 0.3900, ChiSquare = 4.8393e-01 1.P60 N = 130.340(D), Expected = 134.16, Std = 6.6200, ChiSquare = 5.6391e-01 1.P61 C = 175.929(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.8664e-01 1.P61 CA = 62.668(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.6318e-01 1.P61 CB = 31.804(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.6890e-01 1.P61 CG = 27.652(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.5834e-01 1.P61 CD = 50.033(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.7189e-01 1.P61 HA = 4.690(D), Expected = 4.40, Std = 0.3300, ChiSquare = 3.7952e-01 1.P61 HB2 = 2.371(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.0573e-01 1.P61 HB3 = 1.989(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.7562e-01 1.P61 HG2 = 2.085(D), Expected = 1.93, Std = 0.3100, ChiSquare = 6.1707e-01 1.P61 HG3 = 2.085(D), Expected = 1.90, Std = 0.3300, ChiSquare = 5.7507e-01 1.P61 HD2 = 3.644(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.8632e-01 1.P61 HD3 = 3.496(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.7005e-01 1.P61 N = 133.003(D), Expected = 134.16, Std = 6.6200, ChiSquare = 8.6126e-01 1.R62 C = 174.339(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.0764e-01 1.R62 CA = 54.499(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.2555e-01 1.R62 CB = 29.466(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.0011e-01 1.R62 H = 8.536(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.2750e-01 1.R62 N = 120.718(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.8222e-01 1.P63 C = 176.909(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.1614e-01 1.P63 CA = 62.879(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6669e-01 1.P63 CB = 32.105(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.2891e-01 1.P63 CG = 27.445(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.0081e-01 1.P63 CD = 50.397(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.3801e-01 1.P63 HA = 4.408(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.8066e-01 1.P63 HB2 = 2.294(D), Expected = 2.08, Std = 0.3500, ChiSquare = 5.4092e-01 1.P63 HB3 = 1.882(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.4308e-01 1.P63 HG2 = 2.033(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.3969e-01 1.P63 HG3 = 2.033(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.8693e-01 1.P63 HD2 = 3.786(D), Expected = 3.65, Std = 0.3500, ChiSquare = 6.9759e-01 1.P63 HD3 = 3.633(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.5297e-01 1.R64 C = 176.705(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.8446e-01 1.R64 CA = 56.843(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.7479e-01 1.R64 CB = 30.636(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.7210e-01 1.R64 H = 8.938(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.5251e-01 1.R64 N = 122.964(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.5650e-01 1.V65 C = 175.784(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.3122e-01 1.V65 CA = 62.114(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9540e-01 1.V65 CB = 33.010(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.7570e-01 1.E66 C = 176.486(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.4389e-01 1.E66 CA = 56.500(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.9480e-01 1.E66 CB = 30.275(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.7755e-01 1.E66 H = 8.479(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.0062e-01 1.E66 N = 124.457(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.7650e-01 1.I67 C = 176.074(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.0712e-01 1.I67 CA = 61.377(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.3072e-01 1.I67 CB = 38.644(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9447e-01 1.A68 C = 177.539(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.2482e-01 1.A68 CA = 52.724(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3359e-01 1.A68 CB = 19.169(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3076e-01 1.A68 H = 8.332(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.2587e-01 1.A68 N = 127.201(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.6197e-01 1.Q69 C = 175.612(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.2038e-01 1.Q69 CA = 55.793(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.1654e-01 1.Q69 CB = 29.448(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.8727e-01 1.Q69 H = 8.180(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.4595e-01 1.Q69 N = 118.938(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.9144e-01 1.M70 C = 175.302(D), Expected = 176.18, Std = 2.0900, ChiSquare = 6.7442e-01 1.M70 CA = 55.515(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.8961e-01 1.M70 CB = 33.100(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.6083e-01 1.M70 H = 8.162(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.7026e-01 1.M70 N = 121.321(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.3023e-01 1.F71 CA = 55.488(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.1319e-01 1.F71 CB = 39.162(D), Expected = 39.99, Std = 2.0900, ChiSquare = 6.9198e-01 1.F71 H = 8.161(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.8225e-01 1.F71 N = 121.243(D), Expected = 120.45, Std = 4.1800, ChiSquare = 8.4953e-01 1.P72 C = 176.402(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.1773e-01 1.P72 CA = 63.131(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.9584e-01 1.P72 CB = 32.055(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.6208e-01 1.A73 C = 176.542(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.7382e-01 1.A73 CA = 52.294(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.6918e-01 1.A73 CB = 19.632(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.3394e-01 1.A73 H = 8.402(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.3637e-01 1.A73 N = 125.239(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.7036e-01 1.D74 C = 180.896(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.0195e-02 1.D74 CA = 55.877(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.5873e-01 1.D74 CB = 42.283(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.8646e-01 1.D74 H = 7.875(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.5325e-01 1.D74 N = 125.166(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.4202e-01