Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> M 0.42 C 0.37 A 0.18 C Shift Assignments>> C :: 172.307(D) CA :: 55.512(D) CB :: 34.835(D) CG :: 30.728(D) CE :: 17.381(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>> HA :: 4.098(D) HB2 :: 2.004(D) HB3 :: 1.943(D) HG2 :: 2.450(D) HG3 :: 2.450(D) HE1 :: 2.012(D) HE2 :: 2.012(D) HE3 :: 2.012(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) 1.L2 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.53 C 0.22 R 0.13 A 0.08 G 0.02 C Shift Assignments>> C :: 174.576(D) CA :: 54.383(D) CB :: 42.488(D) CG :: 27.365(D) CD1 :: 26.025(D) CD2 :: 22.476(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 :: 8.476(D) HA :: 4.597(D) HB2 :: 1.400(D) HB3 :: 1.106(D) HG :: 0.895(D) HD11 :: -0.242(S) HD12 :: -0.242(S) HD13 :: -0.242(S) HD21 :: 0.587(D) HD22 :: 0.587(D) HD23 :: 0.587(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.224(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I3 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 174.273(D) CA :: 60.141(D) CB :: 37.705(D) CG1 :: 27.634(D) CG2 :: 17.927(D) CD1 :: 13.764(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 10.755(S) HA :: 5.135(D) HB :: 1.599(D) HG12 :: 1.498(D) HG13 :: 1.027(D) HG21 :: 0.818(D) HG22 :: 0.818(D) HG23 :: 0.818(D) HD11 :: 0.820(D) HD12 :: 0.820(D) HD13 :: 0.820(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 :: 130.939(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 G 0.31 A 0.21 L 0.14 C Shift Assignments>> C :: 175.326(D) CA :: 52.539(D) CB :: 47.395(D) CG :: 26.275(D) CD1 :: 25.978(D) CD2 :: 23.000(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 :: 8.656(D) HA :: 4.596(D) HB2 :: 1.254(D) HB3 :: 0.932(D) HG :: 1.140(D) HD11 :: 0.334(D) HD12 :: 0.334(D) HD13 :: 0.334(D) HD21 :: 0.076(D) HD22 :: 0.076(D) HD23 :: 0.076(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.131(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 177.140(D) CA :: 62.099(D) CB :: 68.759(D) CG2 :: 22.759(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.152(D) HA :: 5.470(D) HB :: 3.983(D) HG21 :: 1.085(D) HG22 :: 1.085(D) HG23 :: 1.085(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 :: 120.232(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R6 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.66 C 0.31 A 0.01 C Shift Assignments>> C :: 173.686(D) CA :: 55.318(D) CB :: 38.226(S) CG :: 23.655(D) CD :: 45.524(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 :: 9.601(D) HA :: 5.040(D) HB2 :: 1.897(D) HB3 :: 1.763(D) HG2 :: 1.306 HG3 :: 1.306 HD2 :: 3.013(D) HD3 :: 2.941(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 :: 126.993(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.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.55 C 0.33 R 0.11 C Shift Assignments>> C :: 176.578(D) CA :: 54.420(D) CB :: 34.141(D) CG :: 25.484(D) CD :: 29.133(D) CE :: 41.732(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 :: 9.513(D) HA :: 5.082(D) HB2 :: 1.862(D) HB3 :: 1.459(D) HG2 :: 1.459(D) HG3 :: 1.459(D) HD2 :: 1.694(D) HD3 :: 1.694(D) HE2 :: 2.946(D) HE3 :: 2.946(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.917(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 176.697(D) CA :: 65.946(D) CB :: 32.222(D) CG1 :: 23.131(D) CG2 :: 21.323(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 :: 7.629(D) HA :: 3.321(D) HB :: 1.976(D) HG11 :: 1.032(D) HG12 :: 1.032(D) HG13 :: 1.032(D) HG21 :: 0.873(D) HG22 :: 0.873(D) HG23 :: 0.873(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.357(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.55 L 0.23 R 0.11 C 0.04 D 0.02 Y 0.01 C Shift Assignments>> C :: 174.603(D) CA :: 44.543(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.284(D) HA2 :: 4.428(D) HA3 :: 3.621(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.012(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.68 M 0.16 E 0.15 C Shift Assignments>> C :: 177.703(D) CA :: 55.757(D) CB :: 32.816(D) CG :: 37.728(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 :: 8.422(D) HA :: 4.924(D) HB2 :: 2.569(D) HB3 :: 2.034(D) HG2 :: 2.182(D) HG3 :: 2.182(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.188(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S11 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> S 0.6 T 0.39 C Shift Assignments>> C :: 174.822(D) CA :: 58.029(D) CB :: 66.958(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.715(D) HA :: 5.940(S) HB2 :: 3.618(D) HB3 :: 3.517(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.550(D) Ave N Shift Values>> N :: 116.28(3.52) 1.I12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.62 I 0.32 G 0.04 C Shift Assignments>> C :: 172.691(D) CA :: 60.033(D) CB :: 42.731(D) CG1 :: 28.485(D) CG2 :: 17.287(D) CD1 :: 14.862(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 :: 9.299(D) HA :: 4.395(D) HB :: 1.328(D) HG12 :: 1.354(D) HG13 :: 0.577(D) HG21 :: 0.462(D) HG22 :: 0.462(D) HG23 :: 0.462(D) HD11 :: 0.584(D) HD12 :: 0.584(D) HD13 :: 0.584(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 :: 124.481(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.36 L 0.26 K 0.12 N 0.11 C 0.05 Y 0.05 R 0.02 C Shift Assignments>> C :: 173.624(D) CA :: 53.572(D) CB :: 41.500(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 :: 9.301(D) HA :: 4.976(D) HB2 :: 2.204(D) HB3 :: 1.879(D) HD21 :: 6.474(D) HD22 :: 5.772(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 :: 126.066(D) ND2 :: 107.408(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 175.440(D) CA :: 60.374(D) CB :: 38.542(D) CG1 :: 27.675 CG2 :: 17.541 CD1 :: 14.311(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 :: 8.452(D) HA :: 4.498(D) HB :: 1.523(D) HG12 :: 1.334(D) HG13 :: 0.810(D) HG21 :: 0.690(D) HG22 :: 0.690(D) HG23 :: 0.690(D) HD11 :: 0.626(D) HD12 :: 0.626(D) HD13 :: 0.626(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.947(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 174.562(D) CA :: 45.915(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.191(D) HA2 :: 4.081(D) HA3 :: 3.982(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.527(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.3 D 0.2 K 0.19 R 0.15 Y 0.05 C 0.05 N 0.02 C Shift Assignments>> C :: 176.900(D) CA :: 55.169(D) CB :: 42.345(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 :: 8.812(D) HA :: 4.991(D) HB2 :: 2.857(D) HB3 :: 2.539(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.823(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 D 0.22 R 0.18 K 0.13 C 0.04 Y 0.03 N 0.02 G 0.01 C Shift Assignments>> C :: 175.532(D) CA :: 54.314(D) CB :: 42.624(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 :: 8.194(D) HA :: 4.769(D) HB2 :: 2.728(D) HB3 :: 2.582(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 :: 115.621(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.59 C 0.4 C Shift Assignments>> C :: 176.479(D) CA :: 59.968(D) CB :: 40.086(D) CG1 :: 27.897(D) CG2 :: 17.442(D) CD1 :: 14.174(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 :: 7.204(D) HA :: 5.285(D) HB :: 2.199(D) HG12 :: 1.778(D) HG13 :: 0.837(D) HG21 :: 0.717(D) HG22 :: 0.717(D) HG23 :: 0.717(D) HD11 :: 0.771(D) HD12 :: 0.771(D) HD13 :: 0.771(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 :: 118.548(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.8 C 0.19 C Shift Assignments>> C :: 173.265(D) CA :: 60.997(D) CB :: 71.877(D) CG2 :: 21.647(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 :: 8.928(D) HA :: 5.157(D) HB :: 3.841(D) HG21 :: 1.012(D) HG22 :: 1.012(D) HG23 :: 1.012(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 123.160(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.53 C 0.45 C Shift Assignments>> C :: 175.037(D) CA :: 58.870(D) CB :: 40.516(D) CG1 :: 27.554(D) CG2 :: 17.507(D) CD1 :: 14.225(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 :: 8.924(D) HA :: 5.027(D) HB :: 1.651(D) HG12 :: 1.323(D) HG13 :: 1.015(D) HG21 :: 0.659(D) HG22 :: 0.659(D) HG23 :: 0.659(D) HD11 :: 0.626(D) HD12 :: 0.626(D) HD13 :: 0.626(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.435(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 173.534(D) CA :: 61.471(D) CB :: 72.141(D) CG2 :: 21.162(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.455(D) HA :: 4.893(D) HB :: 3.425(D) HG21 :: 0.906(D) HG22 :: 0.906(D) HG23 :: 0.906(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 123.591(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.96 M 0.01 I 0.01 C Shift Assignments>> C :: 174.794(D) CA :: 59.398(D) CB :: 34.008(D) CG1 :: 27.010(D) CG2 :: 18.450(D) CD1 :: 8.738(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 :: 8.204(D) HA :: 4.155(D) HB :: 2.490(D) HG12 :: 1.603(D) HG13 :: 1.103(D) HG21 :: 0.749(D) HG22 :: 0.749(D) HG23 :: 0.749(D) HD11 :: 0.524(D) HD12 :: 0.524(D) HD13 :: 0.524(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 :: 125.719(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.45 C 0.26 R 0.16 A 0.07 G 0.04 HN Overlap>> 1.N35 1.N35 C Shift Assignments>> C :: 177.886(D) CA :: 55.315(D) CB :: 42.989(D) CG :: 26.850(D) CD1 :: 26.501(D) CD2 :: 22.166(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 :: 9.017(D) HA :: 4.554(D) HB2 :: 1.468(D) HB3 :: 1.318(D) HG :: 1.511(D) HD11 :: 0.764(D) HD12 :: 0.764(D) HD13 :: 0.764(D) HD21 :: 0.738(D) HD22 :: 0.738(D) HD23 :: 0.738(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 :: 129.245(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G24 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 :: 170.493(D) CA :: 46.067(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.664(D) HA2 :: 4.164(D) HA3 :: 3.993(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.674(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 V 0.45 C Shift Assignments>> C :: 174.991(D) CA :: 61.492(D) CB :: 35.948(D) CG1 :: 22.294(D) CG2 :: 21.411(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 :: 8.499(D) HA :: 4.711(D) HB :: 1.842(D) HG11 :: 0.830(D) HG12 :: 0.830(D) HG13 :: 0.830(D) HG21 :: 0.752(D) HG22 :: 0.752(D) HG23 :: 0.752(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.124(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.822 CA :: 56.736(D) CB :: 63.726(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.613(D) HA :: 4.646(D) HB2 :: 3.731(D) HB3 :: 3.774(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 :: 120.920(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 C 0.08 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 173.988(D) CA :: 47.434(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.615(D) HA2 :: 3.996(D) HA3 :: 3.656(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.572(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.48 C 0.33 E 0.17 C Shift Assignments>> C :: 174.049(D) CA :: 55.151(D) CB :: 29.353(D) CG :: 34.278(D) CD :: 180.571 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 :: 8.122(D) HA :: 4.350(D) HB2 :: 2.421(D) HB3 :: 1.976(D) HG2 :: 2.402(D) HG3 :: 2.402(D) HE21 :: 7.542(D) HE22 :: 6.892(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 :: 117.412(D) NE2 :: 113.297(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.4 C 0.4 E 0.17 C Shift Assignments>> C :: 174.394(D) CA :: 55.323(D) CB :: 31.314(D) CG :: 34.685(D) CD :: 179.843 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.036(D) HA :: 4.674(D) HB2 :: 2.104(D) HB3 :: 1.948(D) HG2 :: 2.304(D) HG3 :: 2.107(D) HE21 :: 7.372(D) HE22 :: 6.765(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 :: 117.143(D) NE2 :: 110.834(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 V 0.45 C Shift Assignments>> C :: 173.871(D) CA :: 60.568(D) CB :: 34.786(D) CG1 :: 22.349(D) CG2 :: 22.380(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 :: 9.178(D) HA :: 4.609(D) HB :: 1.932(D) HG11 :: 0.827(D) HG12 :: 0.827(D) HG13 :: 0.827(D) HG21 :: 0.923(D) HG22 :: 0.923(D) HG23 :: 0.923(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 :: 123.881(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.53 C 0.37 G 0.08 C Shift Assignments>> C :: 174.884(D) CA :: 55.182(D) CB :: 31.884(D) CG :: 28.049(D) CD :: 43.420(D) CZ :: 160.21 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 :: 8.715(D) HA :: 4.999(D) HB2 :: 1.486(D) HB3 :: 1.486(D) HG2 :: 1.466(D) HG3 :: 1.353(D) HD2 :: 3.021(D) HD3 :: 3.021(D) HE :: 7.455 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 :: 128.169(D) NE :: 85.061 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.I32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 I 0.46 C Shift Assignments>> C :: 173.290(D) CA :: 59.889(D) CB :: 41.901(D) CG1 :: 28.348(D) CG2 :: 18.213(D) CD1 :: 13.855(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 :: 9.470(D) HA :: 4.738(D) HB :: 1.549(D) HG12 :: 1.479(D) HG13 :: 0.858(D) HG21 :: 0.705(D) HG22 :: 0.705(D) HG23 :: 0.705(D) HD11 :: 0.609(D) HD12 :: 0.609(D) HD13 :: 0.609(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 127.582(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G33 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> G 0.54 L 0.24 R 0.12 C 0.04 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.390(D) CA :: 44.525(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.354(D) HA2 :: 5.267(S) HA3 :: 3.539(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.872(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.53 C 0.46 C Shift Assignments>> C :: 174.834(D) CA :: 60.569(D) CB :: 41.180(D) CG1 :: 28.374(D) CG2 :: 17.556(D) CD1 :: 15.054(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 :: 9.533(D) HA :: 4.851(D) HB :: 1.759(D) HG12 :: 1.467(D) HG13 :: 0.962(D) HG21 :: 0.735(D) HG22 :: 0.735(D) HG23 :: 0.735(D) HD11 :: 0.735(D) HD12 :: 0.735(D) HD13 :: 0.735(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 :: 125.275(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.38 D 0.35 L 0.12 C 0.06 Y 0.04 K 0.01 HN Overlap>> 1.L23 1.L23 C Shift Assignments>> C :: 173.399(D) CA :: 52.320(D) CB :: 40.297(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 :: 9.007(D) HA :: 5.115(D) HB2 :: 2.862(D) HB3 :: 2.597(D) HD21 :: 7.333(D) HD22 :: 6.702(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 129.260(D) ND2 :: 112.413(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.95 C 0.01 M 0.01 C Shift Assignments>> C :: 173.822(D) CA :: 49.526(D) CB :: 19.750(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.269(D) HA :: 5.105(D) HB1 :: 1.155(D) HB2 :: 1.155(D) HB3 :: 1.155(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.005(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> C :: 177.309(D) CA :: 62.976(D) CB :: 32.668(D) CG :: 28.136(D) CD :: 50.467(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 :: 4.471(D) HB2 :: 2.459(D) HB3 :: 1.930(D) HG2 :: 2.102(D) HG3 :: 1.949(D) HD2 :: 3.873(D) HD3 :: 3.145(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 K 0.43 R 0.1 C Shift Assignments>> C :: 176.575(D) CA :: 58.430(D) CB :: 32.316(D) CG :: 24.492(D) CD :: 28.972(D) CE :: 41.922(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 :: 8.456(D) HA :: 4.072(D) HB2 :: 1.835(D) HB3 :: 1.835(D) HG2 :: 1.486(D) HG3 :: 1.486(D) HD2 :: 1.704(D) HD3 :: 1.704(D) HE2 :: 3.009(D) HE3 :: 3.009(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 :: 120.779(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 N 0.25 L 0.16 Y 0.11 C 0.08 K 0.01 C Shift Assignments>> C :: 175.532(D) CA :: 54.358(D) CB :: 40.080(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 :: 8.254(D) HA :: 4.484(D) HB2 :: 2.738(D) HB3 :: 2.671(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.985(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 174.479(D) CA :: 62.023(D) CB :: 32.315(D) CG1 :: 21.790(D) CG2 :: 21.410(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 :: 7.426(D) HA :: 4.009(D) HB :: 1.937(D) HG11 :: 0.859(D) HG12 :: 0.859(D) HG13 :: 0.859(D) HG21 :: 0.746(D) HG22 :: 0.746(D) HG23 :: 0.746(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 :: 121.010(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.89 M 0.07 C 0.01 C Shift Assignments>> C :: 176.925(D) CA :: 52.174(D) CB :: 19.370(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.529(D) HA :: 4.298(D) HB1 :: 1.297(D) HB2 :: 1.297(D) HB3 :: 1.297(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.813(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 172.999 CA :: 61.171(D) CB :: 33.675(D) CG1 :: 21.600(D) CG2 :: 21.100(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 :: 8.045(D) HA :: 4.893(D) HB :: 1.845(D) HG11 :: 0.752(D) HG12 :: 0.752(D) HG13 :: 0.752(D) HG21 :: 0.815(D) HG22 :: 0.815(D) HG23 :: 0.815(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 :: 123.804(D) Ave N Shift Values>> N :: 121.14(4.54) 1.H43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.16 M 0.14 K 0.14 R 0.13 H 0.11 W 0.1 E 0.09 Q 0.05 V 0.02 C Shift Assignments>> C :: 177.363 CA :: 57.262(D) CB :: 31.868(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 :: 8.761(D) HA :: 4.548(D) HB2 :: 3.207(D) HB3 :: 3.103(D) HD2 :: 6.927(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 :: 129.646(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.45 C 0.43 G 0.05 K 0.04 C Shift Assignments>> C :: 176.456(D) CA :: 58.371 CB :: 30.182 CG :: 27.220 CD :: 43.254 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 :: 8.369(D) HA :: 3.969 HB2 :: 2.114 HB3 :: 1.686 HG3 :: 1.596 HD2 :: 3.203 HD3 :: 3.203 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.834(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.E45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.39 C 0.34 K 0.09 I 0.08 Q 0.05 M 0.02 C Shift Assignments>> C :: 176.436(D) CA :: 57.579(D) CB :: 29.378(D) CG :: 36.314(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 :: 7.889(D) HA :: 4.342(D) HB2 :: 1.975 HB3 :: 1.975 HG2 :: 2.260(D) HG3 :: 2.260(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 :: 122.328(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 Q 0.16 E 0.11 I 0.1 K 0.07 R 0.05 C Shift Assignments>> C :: 177.486(D) CA :: 58.691 CB :: 27.014 CG :: 34.941 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 :: 8.659(D) HA :: 4.236 HB2 :: 2.243 HB3 :: 1.895 HG2 :: 2.582 HG3 :: 2.090 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.520(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 176.481(D) CA :: 60.930(D) CB :: 38.863(D) CG1 :: 27.074(D) CG2 :: 17.492(D) CD1 :: 12.846(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 :: 7.703(D) HA :: 4.107(D) HB :: 1.761(D) HG12 :: 1.309(D) HG13 :: 1.065(D) HG21 :: 0.813(D) HG22 :: 0.813(D) HG23 :: 0.813(D) HD11 :: 0.793(D) HD12 :: 0.793(D) HD13 :: 0.793(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.417(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Y48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.67 C 0.32 C Shift Assignments>> C :: 176.407(D) CA :: 58.989(D) CB :: 39.716(D) CD1 :: 133.274 CE1 :: 118.475 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 :: 8.014(D) HA :: 4.422(D) HB2 :: 3.090(D) HB3 :: 2.842(D) HD1 :: 6.894 HD2 :: 6.894 HE1 :: 6.727 HE2 :: 6.727 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 :: 122.378(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Q49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 Q 0.41 E 0.08 C Shift Assignments>> C :: 178.784 CA :: 58.668 CB :: 28.077 CG :: 33.903 CD :: 180.334(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 :: 8.260(D) HA :: 3.853 HB2 :: 2.027 HB3 :: 2.027 HG2 :: 2.620 HG3 :: 2.506 HE21 :: 7.452(D) HE22 :: 6.767(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.428(D) NE2 :: 111.966(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 R 0.32 G 0.25 C Shift Assignments>> C :: 177.274(D) CA :: 56.946(D) CB :: 30.558 CG :: 26.882 CD :: 44.495 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 :: 7.968(D) HA :: 3.975 HB2 :: 1.898 HB3 :: 1.847 HG2 :: 1.873 HG3 :: 1.624 HD2 :: 3.310 HD3 :: 2.938 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.221(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.I51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 179.809 CA :: 61.125(D) CB :: 38.655(D) CG1 :: 27.163(D) CG2 :: 17.510(D) CD1 :: 12.651(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 :: 7.972(D) HA :: 4.180(D) HB :: 1.870(D) HG12 :: 1.487(D) HG13 :: 1.207(D) HG21 :: 0.910(D) HG22 :: 0.910(D) HG23 :: 0.910(D) HD11 :: 0.856(D) HD12 :: 0.856(D) HD13 :: 0.856(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 :: 120.381(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Q52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.48 C 0.45 E 0.05 C Shift Assignments>> C :: 175.684(D) CA :: 57.187(D) CB :: 28.190 CG :: 33.782(D) CD :: 179.505 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 :: 8.125(D) HA :: 3.982(D) HB2 :: 1.990(D) HB3 :: 1.771 HG2 :: 2.198(D) HG3 :: 2.110(D) HE21 :: 6.751 HE22 :: 6.354 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 :: 122.643(D) NE2 :: 112.776 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.81 M 0.11 C 0.03 L 0.02 C Shift Assignments>> C :: 178.525 CA :: 53.698(D) CB :: 19.845(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.839(D) HA :: 4.255(D) HB1 :: 1.400(D) HB2 :: 1.400(D) HB3 :: 1.400(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.737(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> G 0.78 L 0.13 C 0.03 R 0.02 C Shift Assignments>> C :: 174.355(D) CA :: 45.067(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.711 HA2 :: 4.005(D) HA3 :: 4.005(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.662 Ave N Shift Values>> N :: 109.67(3.87) 1.L55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.26 R 0.03 A 0.03 G 0.01 C Shift Assignments>> C :: 176.671(D) CA :: 55.256(D) CB :: 42.388(D) CG :: 26.733(D) CD1 :: 25.049(D) CD2 :: 22.985(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 :: 7.914(D) HA :: 4.396(D) HB2 :: 1.666(D) HB3 :: 1.666(D) HG :: 1.672(D) HD11 :: 0.874(D) HD12 :: 0.874(D) HD13 :: 0.874(D) HD21 :: 0.846(D) HD22 :: 0.846(D) HD23 :: 0.846(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 :: 120.915(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.86 C 0.13 HN Overlap>> 1.T63 1.T63 C Shift Assignments>> C :: 173.825(D) CA :: 61.417 CB :: 69.927 CG2 :: 22.167(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 :: 7.998(D) HA :: 4.332 HB :: 4.178 HG21 :: 1.313(D) HG22 :: 1.313(D) HG23 :: 1.313(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 :: 113.711(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.92 M 0.05 C 0.01 C Shift Assignments>> C :: 175.621(D) CA :: 50.400(D) CB :: 18.577(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.157(D) HA :: 4.646(D) HB1 :: 1.379(D) HB2 :: 1.379(D) HB3 :: 1.379(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.384(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 176.623(D) CA :: 63.388(D) CB :: 31.910(D) CG :: 27.205(D) CD :: 50.437(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 :: 4.419(D) HB2 :: 2.258(D) HB3 :: 2.002(D) HG2 :: 2.013(D) HG3 :: 2.013(D) HD2 :: 3.725(D) HD3 :: 3.710(D) Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.D59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 L 0.24 N 0.12 K 0.11 Y 0.07 C 0.06 R 0.01 C Shift Assignments>> C :: 176.711(D) CA :: 54.179(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 :: 8.302(D) HA :: 4.533(D) HB2 :: 2.650(D) HB3 :: 2.650(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 :: 119.254(D) Ave N Shift Values>> N :: 120.65(3.86) 1.K60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.5 C 0.42 R 0.06 C Shift Assignments>> C :: 176.547 CA :: 56.216(D) CB :: 33.053(D) CD :: 29.374 CE :: 41.849 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 :: 8.069(D) HA :: 4.193 HB2 :: 1.851 HB3 :: 1.752 HG2 :: 1.438 HG3 :: 1.413 HD2 :: 1.651 HD3 :: 1.651 HE2 :: 2.969 HE3 :: 2.969 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 :: 121.553(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.44 C 0.39 K 0.1 G 0.05 C Shift Assignments>> C :: 176.527(D) CA :: 57.087(D) CB :: 30.626 CD :: 43.239 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 :: 7.388 HA :: 3.962(D) HB2 :: 1.780 HB3 :: 1.731 HD2 :: 3.109 HD3 :: 3.109 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 :: 127.587 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.E62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.41 C 0.33 M 0.1 K 0.06 Q 0.06 I 0.02 C Shift Assignments>> CA :: 56.239(D) CB :: 30.229(D) CG :: 36.264 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 :: 8.421(D) HA :: 4.294(D) HB2 :: 1.778 HB3 :: 1.778 HG2 :: 2.184 HG3 :: 2.184 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 :: 121.235(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.88 C 0.11 HN Overlap>> 1.T56 1.T56 C Shift Assignments>> C :: 172.957 CA :: 61.236 CB :: 69.790 CG2 :: 21.492(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 :: 7.985 HA :: 4.251 HB :: 4.141 HG21 :: 1.071(D) HG22 :: 1.071(D) HG23 :: 1.071(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 :: 113.724 Ave N Shift Values>> N :: 115.42(4.75) 1.W64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.13 S 0.13 Y 0.12 W 0.1 E 0.08 K 0.06 R 0.06 H 0.05 Q 0.05 M 0.04 I 0.03 L 0.02 V 0.02 T 0.02 C Shift Assignments>> C :: 174.163 CA :: 58.520 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 :: 7.653(D) HE1 :: 10.134 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 :: 128.221(D) NE1 :: 129.878 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.H65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 E 0.14 C 0.13 H 0.13 R 0.12 Q 0.12 K 0.09 M 0.04 I 0.02 V 0.01 C Shift Assignments>> CA :: 57.575 CB :: 29.921 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 :: 7.897 HB2 :: 3.182 HB3 :: 3.182 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 :: 125.543 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.16 C 0.14 H 0.13 W 0.11 E 0.1 P 0.08 M 0.07 Q 0.05 V 0.05 K 0.05 C Shift Assignments>> CB :: 30.973 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>> HB2 :: 3.125 HB3 :: 3.004 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) 1.H67 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H68 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H69 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H70 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.G1 Overall Status: Residue type G not supported. 2.G2 Overall Status: Residue type G not supported. 2.G3 Overall Status: Residue type G not supported. 2.C4 Overall Status: Residue type C not supported. 2.C5 Overall Status: Residue type C not supported. 2.A6 Overall Status: Residue type A not supported. 2.U7 Overall Status: Residue type U not supported. 2.C8 Overall Status: Residue type C not supported. 2.A9 Overall Status: Residue type A not supported. 2.A10 Overall Status: Residue type A not supported. 2.G11 Overall Status: Residue type G not supported. 2.G12 Overall Status: Residue type G not supported. 2.A13 Overall Status: Residue type A not supported. 2.C14 Overall Status: Residue type C not supported. 2.G15 Overall Status: Residue type G not supported. 2.A16 Overall Status: Residue type A not supported. 2.U17 Overall Status: Residue type U not supported. 2.G18 Overall Status: Residue type G not supported. 2.G19 Overall Status: Residue type G not supported. 2.U20 Overall Status: Residue type U not supported. 2.C21 Overall Status: Residue type C not supported. 2.C22 Overall Status: Residue type C not supported. ########################################################################### Overall Results: #Consistent: 6 #Clerical: 59 #Suspicious: 4 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 65 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 70 #Suspicious: 0 C Shift Results: #Consistent: 44 #Duplicate: 237 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 65 #Duplicate: 398 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 7 #Duplicate: 63 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M1 C = 172.307(D), Expected = 176.18, Std = 2.0900, ChiSquare = 6.3867e-02 1.M1 CA = 55.512(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.8857e-01 1.M1 CB = 34.835(D), Expected = 32.99, Std = 2.2400, ChiSquare = 4.1013e-01 1.M1 CG = 30.728(D), Expected = 32.01, Std = 1.2400, ChiSquare = 3.0120e-01 1.M1 CE = 17.381(D), Expected = 17.07, Std = 1.5800, ChiSquare = 8.4396e-01 1.M1 HA = 4.098(D), Expected = 4.41, Std = 0.4800, ChiSquare = 5.1569e-01 1.M1 HB2 = 2.004(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.3904e-01 1.M1 HB3 = 1.943(D), Expected = 1.99, Std = 0.3400, ChiSquare = 8.9005e-01 1.M1 HG2 = 2.450(D), Expected = 2.42, Std = 0.3500, ChiSquare = 9.3169e-01 1.M1 HG3 = 2.450(D), Expected = 2.39, Std = 0.3800, ChiSquare = 8.7454e-01 1.M1 HE1 = 2.012(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.9084e-01 1.M1 HE2 = 2.012(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.9084e-01 1.M1 HE3 = 2.012(D), Expected = 1.89, Std = 0.4600, ChiSquare = 7.9084e-01 1.L2 C = 174.576(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2277e-01 1.L2 CA = 54.383(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.6141e-01 1.L2 CB = 42.488(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.2457e-01 1.L2 CG = 27.365(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.9485e-01 1.L2 CD1 = 26.025(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.1179e-01 1.L2 CD2 = 22.476(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.5451e-01 1.L2 H = 8.476(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.0509e-01 1.L2 HA = 4.597(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.5562e-01 1.L2 HB2 = 1.400(D), Expected = 1.61, Std = 0.3400, ChiSquare = 5.3681e-01 1.L2 HB3 = 1.106(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.5014e-01 1.L2 HG = 0.895(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.2373e-02 1.L2 HD11 = -0.242(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.9582e-04 1.L2 HD12 = -0.242(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.9582e-04 1.L2 HD13 = -0.242(S), Expected = 0.75, Std = 0.2800, ChiSquare = 3.9582e-04 1.L2 HD21 = 0.587(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2194e-01 1.L2 HD22 = 0.587(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2194e-01 1.L2 HD23 = 0.587(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2194e-01 1.L2 N = 124.224(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.4441e-01 1.I3 C = 174.273(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.1144e-01 1.I3 CA = 60.141(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.8360e-01 1.I3 CB = 37.705(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.4701e-01 1.I3 CG1 = 27.634(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.6392e-01 1.I3 CG2 = 17.927(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.7035e-01 1.I3 CD1 = 13.764(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.4148e-01 1.I3 H = 10.755(S), Expected = 8.28, Std = 0.6800, ChiSquare = 2.7295e-04 1.I3 HA = 5.135(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.8128e-02 1.I3 HB = 1.599(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.3254e-01 1.I3 HG12 = 1.498(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.8575e-01 1.I3 HG13 = 1.027(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.9095e-01 1.I3 HG21 = 0.818(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5890e-01 1.I3 HG22 = 0.818(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5890e-01 1.I3 HG23 = 0.818(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.5890e-01 1.I3 HD11 = 0.820(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2927e-01 1.I3 HD12 = 0.820(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2927e-01 1.I3 HD13 = 0.820(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.2927e-01 1.I3 N = 130.939(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.6779e-02 1.L4 C = 175.326(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.0068e-01 1.L4 CA = 52.539(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.4804e-01 1.L4 CB = 47.395(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.8348e-03 1.L4 CG = 26.275(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.4617e-01 1.L4 CD1 = 25.978(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.2883e-01 1.L4 CD2 = 23.000(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.3681e-01 1.L4 H = 8.656(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.1222e-01 1.L4 HA = 4.596(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.5705e-01 1.L4 HB2 = 1.254(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.9507e-01 1.L4 HB3 = 0.932(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.0240e-01 1.L4 HG = 1.140(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.6220e-01 1.L4 HD11 = 0.334(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3735e-01 1.L4 HD12 = 0.334(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3735e-01 1.L4 HD13 = 0.334(D), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3735e-01 1.L4 HD21 = 0.076(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.4123e-02 1.L4 HD22 = 0.076(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.4123e-02 1.L4 HD23 = 0.076(D), Expected = 0.73, Std = 0.2900, ChiSquare = 2.4123e-02 1.L4 N = 122.131(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4460e-01 1.T5 C = 177.140(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3960e-01 1.T5 CA = 62.099(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.6274e-01 1.T5 CB = 68.759(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.5137e-01 1.T5 CG2 = 22.759(D), Expected = 21.55, Std = 1.1100, ChiSquare = 2.7607e-01 1.T5 H = 9.152(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.4130e-01 1.T5 HA = 5.470(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.5364e-02 1.T5 HB = 3.983(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.7094e-01 1.T5 HG21 = 1.085(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1100e-01 1.T5 HG22 = 1.085(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1100e-01 1.T5 HG23 = 1.085(D), Expected = 1.14, Std = 0.2300, ChiSquare = 8.1100e-01 1.T5 N = 120.232(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.1104e-01 1.R6 Typing: Mistyped 1.R6 C = 173.686(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.7964e-01 1.R6 CA = 55.318(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.2963e-01 1.R6 CB = 38.226(S), Expected = 30.70, Std = 1.8300, ChiSquare = 3.9128e-05 1.R6 CG = 23.655(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.0515e-03 1.R6 CD = 45.524(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.2234e-03 1.R6 H = 9.601(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.5671e-02 1.R6 HA = 5.040(D), Expected = 4.30, Std = 0.4600, ChiSquare = 1.0768e-01 1.R6 HB2 = 1.897(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.9189e-01 1.R6 HB3 = 1.763(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.9145e-01 1.R6 HD2 = 3.013(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.5572e-01 1.R6 HD3 = 2.941(D), Expected = 3.10, Std = 0.2600, ChiSquare = 5.4084e-01 1.R6 N = 126.993(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.2398e-02 1.K7 C = 176.578(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.7527e-01 1.K7 CA = 54.420(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.5014e-01 1.K7 CB = 34.141(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.4786e-01 1.K7 CG = 25.484(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.9912e-01 1.K7 CD = 29.133(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.7274e-01 1.K7 CE = 41.732(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.4721e-01 1.K7 H = 9.513(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.7454e-02 1.K7 HA = 5.082(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.4972e-02 1.K7 HB2 = 1.862(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.4291e-01 1.K7 HB3 = 1.459(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.9800e-01 1.K7 HG2 = 1.459(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.3212e-01 1.K7 HG3 = 1.459(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.9706e-01 1.K7 HD2 = 1.694(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.0260e-01 1.K7 HD3 = 1.694(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.6918e-01 1.K7 HE2 = 2.946(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.9116e-01 1.K7 HE3 = 2.946(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.5715e-01 1.K7 N = 123.917(D), Expected = 121.05, Std = 3.7700, ChiSquare = 4.4697e-01 1.V8 C = 176.697(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.7082e-01 1.V8 CA = 65.946(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.2690e-01 1.V8 CB = 32.222(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.7656e-01 1.V8 CG1 = 23.131(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.2758e-01 1.V8 CG2 = 21.323(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.6779e-01 1.V8 H = 7.629(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.2386e-01 1.V8 HA = 3.321(D), Expected = 4.19, Std = 0.5800, ChiSquare = 1.3406e-01 1.V8 HB = 1.976(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.9003e-01 1.V8 HG11 = 1.032(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.3720e-01 1.V8 HG12 = 1.032(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.3720e-01 1.V8 HG13 = 1.032(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.3720e-01 1.V8 HG21 = 0.873(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9431e-01 1.V8 HG22 = 0.873(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9431e-01 1.V8 HG23 = 0.873(D), Expected = 0.80, Std = 0.2800, ChiSquare = 7.9431e-01 1.V8 N = 118.357(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.3988e-01 1.G9 C = 174.603(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.9661e-01 1.G9 CA = 44.543(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.4702e-01 1.G9 H = 9.284(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.4219e-01 1.G9 HA2 = 4.428(D), Expected = 3.97, Std = 0.3700, ChiSquare = 2.1578e-01 1.G9 HA3 = 3.621(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.5082e-01 1.G9 N = 116.012(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.0126e-01 1.E10 C = 177.703(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.6925e-01 1.E10 CA = 55.757(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.5455e-01 1.E10 CB = 32.816(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.0281e-01 1.E10 CG = 37.728(D), Expected = 36.11, Std = 1.1900, ChiSquare = 1.7394e-01 1.E10 H = 8.422(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.7609e-01 1.E10 HA = 4.924(D), Expected = 4.25, Std = 0.4100, ChiSquare = 1.0020e-01 1.E10 HB2 = 2.569(D), Expected = 2.02, Std = 0.2100, ChiSquare = 8.9414e-03 1.E10 HB3 = 2.034(D), Expected = 1.99, Std = 0.2300, ChiSquare = 8.4829e-01 1.E10 HG2 = 2.182(D), Expected = 2.27, Std = 0.2100, ChiSquare = 6.7518e-01 1.E10 HG3 = 2.182(D), Expected = 2.25, Std = 0.2200, ChiSquare = 7.5725e-01 1.E10 N = 119.188(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.7021e-01 1.S11 C = 174.822(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.0651e-01 1.S11 CA = 58.029(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.3852e-01 1.S11 CB = 66.958(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.2860e-02 1.S11 H = 8.715(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.6095e-01 1.S11 HA = 5.940(S), Expected = 4.48, Std = 0.4000, ChiSquare = 2.6224e-04 1.S11 HB2 = 3.618(D), Expected = 3.88, Std = 0.2500, ChiSquare = 2.9464e-01 1.S11 HB3 = 3.517(D), Expected = 3.85, Std = 0.2700, ChiSquare = 2.1745e-01 1.S11 N = 112.550(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.8930e-01 1.I12 C = 172.691(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.9905e-02 1.I12 CA = 60.033(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.5624e-01 1.I12 CB = 42.731(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.2336e-02 1.I12 CG1 = 28.485(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.4458e-01 1.I12 CG2 = 17.287(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.5819e-01 1.I12 CD1 = 14.862(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.9118e-01 1.I12 H = 9.299(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.3400e-01 1.I12 HA = 4.395(D), Expected = 4.18, Std = 0.5600, ChiSquare = 7.0103e-01 1.I12 HB = 1.328(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.1909e-01 1.I12 HG12 = 1.354(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.5323e-01 1.I12 HG13 = 0.577(D), Expected = 1.19, Std = 0.4100, ChiSquare = 1.3488e-01 1.I12 HG21 = 0.462(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.5398e-01 1.I12 HG22 = 0.462(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.5398e-01 1.I12 HG23 = 0.462(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.5398e-01 1.I12 HD11 = 0.584(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4062e-01 1.I12 HD12 = 0.584(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4062e-01 1.I12 HD13 = 0.584(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.4062e-01 1.I12 N = 124.481(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.8029e-01 1.N13 C = 173.624(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.5781e-01 1.N13 CA = 53.572(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.8642e-01 1.N13 CB = 41.500(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.6368e-02 1.N13 H = 9.301(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.2716e-01 1.N13 HA = 4.976(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.9533e-01 1.N13 HB2 = 2.204(D), Expected = 2.81, Std = 0.3100, ChiSquare = 5.0602e-02 1.N13 HB3 = 1.879(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.3054e-03 1.N13 HD21 = 6.474(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.8001e-02 1.N13 HD22 = 5.772(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.2410e-03 1.N13 N = 126.066(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.6607e-02 1.N13 ND2 = 107.408(D), Expected = 112.75, Std = 2.2300, ChiSquare = 1.6597e-02 1.I14 C = 175.440(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.3090e-01 1.I14 CA = 60.374(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.4466e-01 1.I14 CB = 38.542(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.6525e-01 1.I14 CD1 = 14.311(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.9782e-01 1.I14 H = 8.452(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.0031e-01 1.I14 HA = 4.498(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.7013e-01 1.I14 HB = 1.523(D), Expected = 1.78, Std = 0.2900, ChiSquare = 3.7551e-01 1.I14 HG12 = 1.334(D), Expected = 1.28, Std = 0.4000, ChiSquare = 8.9261e-01 1.I14 HG13 = 0.810(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.5402e-01 1.I14 HG21 = 0.690(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6700e-01 1.I14 HG22 = 0.690(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6700e-01 1.I14 HG23 = 0.690(D), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6700e-01 1.I14 HD11 = 0.626(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5228e-01 1.I14 HD12 = 0.626(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5228e-01 1.I14 HD13 = 0.626(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5228e-01 1.I14 N = 123.947(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.6119e-01 1.G15 C = 174.562(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.1281e-01 1.G15 CA = 45.915(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.7329e-01 1.G15 H = 9.191(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.8530e-01 1.G15 HA2 = 4.081(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.6418e-01 1.G15 HA3 = 3.982(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.2461e-01 1.G15 N = 115.527(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.3017e-01 1.D16 C = 176.900(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.7510e-01 1.D16 CA = 55.169(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.1346e-01 1.D16 CB = 42.345(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.6583e-01 1.D16 H = 8.812(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.8676e-01 1.D16 HA = 4.991(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.1016e-01 1.D16 HB2 = 2.857(D), Expected = 2.72, Std = 0.2600, ChiSquare = 5.9825e-01 1.D16 HB3 = 2.539(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.6564e-01 1.D16 N = 120.823(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6425e-01 1.D17 C = 175.532(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.1989e-01 1.D17 CA = 54.314(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.5306e-01 1.D17 CB = 42.624(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.8168e-01 1.D17 H = 8.194(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4148e-01 1.D17 HA = 4.769(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.7591e-01 1.D17 HB2 = 2.728(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.7545e-01 1.D17 HB3 = 2.582(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.8057e-01 1.D17 N = 115.621(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.9263e-01 1.I18 C = 176.479(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.4321e-01 1.I18 CA = 59.968(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.4008e-01 1.I18 CB = 40.086(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.7104e-01 1.I18 CG1 = 27.897(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.1137e-01 1.I18 CG2 = 17.442(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.4841e-01 1.I18 CD1 = 14.174(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.5595e-01 1.I18 H = 7.204(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.1357e-01 1.I18 HA = 5.285(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.8471e-02 1.I18 HB = 2.199(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.4851e-01 1.I18 HG12 = 1.778(D), Expected = 1.28, Std = 0.4000, ChiSquare = 2.1313e-01 1.I18 HG13 = 0.837(D), Expected = 1.19, Std = 0.4100, ChiSquare = 3.8925e-01 1.I18 HG21 = 0.717(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4438e-01 1.I18 HG22 = 0.717(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4438e-01 1.I18 HG23 = 0.717(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.4438e-01 1.I18 HD11 = 0.771(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.5368e-01 1.I18 HD12 = 0.771(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.5368e-01 1.I18 HD13 = 0.771(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.5368e-01 1.I18 N = 118.548(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.9627e-01 1.T19 C = 173.265(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.6880e-01 1.T19 CA = 60.997(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.3678e-01 1.T19 CB = 71.877(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.8778e-01 1.T19 CG2 = 21.647(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.3036e-01 1.T19 H = 8.928(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.6714e-01 1.T19 HA = 5.157(D), Expected = 4.46, Std = 0.4800, ChiSquare = 1.4648e-01 1.T19 HB = 3.841(D), Expected = 4.17, Std = 0.3300, ChiSquare = 3.1878e-01 1.T19 HG21 = 1.012(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.7785e-01 1.T19 HG22 = 1.012(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.7785e-01 1.T19 HG23 = 1.012(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.7785e-01 1.T19 N = 123.160(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.0321e-01 1.I20 C = 175.037(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.7198e-01 1.I20 CA = 58.870(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.0660e-01 1.I20 CB = 40.516(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.5048e-01 1.I20 CG1 = 27.554(D), Expected = 27.71, Std = 1.6800, ChiSquare = 9.2602e-01 1.I20 CG2 = 17.507(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.8651e-01 1.I20 CD1 = 14.225(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.3404e-01 1.I20 H = 8.924(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.4361e-01 1.I20 HA = 5.027(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.3041e-01 1.I20 HB = 1.651(D), Expected = 1.78, Std = 0.2900, ChiSquare = 6.5644e-01 1.I20 HG12 = 1.323(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.1439e-01 1.I20 HG13 = 1.015(D), Expected = 1.19, Std = 0.4100, ChiSquare = 6.6950e-01 1.I20 HG21 = 0.659(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8099e-01 1.I20 HG22 = 0.659(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8099e-01 1.I20 HG23 = 0.659(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.8099e-01 1.I20 HD11 = 0.626(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5228e-01 1.I20 HD12 = 0.626(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5228e-01 1.I20 HD13 = 0.626(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.5228e-01 1.I20 N = 123.435(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.4448e-01 1.T21 C = 173.534(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.6760e-01 1.T21 CA = 61.471(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.7244e-01 1.T21 CB = 72.141(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.3910e-01 1.T21 CG2 = 21.162(D), Expected = 21.55, Std = 1.1100, ChiSquare = 7.2668e-01 1.T21 H = 9.455(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.0034e-02 1.T21 HA = 4.893(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.6701e-01 1.T21 HB = 3.425(D), Expected = 4.17, Std = 0.3300, ChiSquare = 2.3972e-02 1.T21 HG21 = 0.906(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.0897e-01 1.T21 HG22 = 0.906(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.0897e-01 1.T21 HG23 = 0.906(D), Expected = 1.14, Std = 0.2300, ChiSquare = 3.0897e-01 1.T21 N = 123.591(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.5394e-02 1.I22 C = 174.794(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.8232e-01 1.I22 CA = 59.398(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.0916e-01 1.I22 CB = 34.008(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.2131e-02 1.I22 CG1 = 27.010(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.7692e-01 1.I22 CG2 = 18.450(D), Expected = 17.53, Std = 1.3600, ChiSquare = 4.9874e-01 1.I22 CD1 = 8.738(D), Expected = 13.43, Std = 1.6700, ChiSquare = 4.9606e-03 1.I22 H = 8.204(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.1101e-01 1.I22 HA = 4.155(D), Expected = 4.18, Std = 0.5600, ChiSquare = 9.6439e-01 1.I22 HB = 2.490(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.4354e-02 1.I22 HG12 = 1.603(D), Expected = 1.28, Std = 0.4000, ChiSquare = 4.1938e-01 1.I22 HG13 = 1.103(D), Expected = 1.19, Std = 0.4100, ChiSquare = 8.3195e-01 1.I22 HG21 = 0.749(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.3801e-01 1.I22 HG22 = 0.749(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.3801e-01 1.I22 HG23 = 0.749(D), Expected = 0.77, Std = 0.2700, ChiSquare = 9.3801e-01 1.I22 HD11 = 0.524(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9062e-01 1.I22 HD12 = 0.524(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9062e-01 1.I22 HD13 = 0.524(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.9062e-01 1.I22 N = 125.719(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.1969e-01 1.L23 C = 177.886(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.5089e-01 1.L23 CA = 55.315(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.8614e-01 1.L23 CB = 42.989(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.1797e-01 1.L23 CG = 26.850(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.4926e-01 1.L23 CD1 = 26.501(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.6266e-01 1.L23 CD2 = 22.166(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.6776e-01 1.L23 H = 9.017(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.2598e-01 1.L23 HA = 4.554(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.1857e-01 1.L23 HB2 = 1.468(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.7620e-01 1.L23 HB3 = 1.318(D), Expected = 1.52, Std = 0.3600, ChiSquare = 5.7472e-01 1.L23 HG = 1.511(D), Expected = 1.51, Std = 0.3300, ChiSquare = 9.9758e-01 1.L23 HD11 = 0.764(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6012e-01 1.L23 HD12 = 0.764(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6012e-01 1.L23 HD13 = 0.764(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.6012e-01 1.L23 HD21 = 0.738(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.7799e-01 1.L23 HD22 = 0.738(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.7799e-01 1.L23 HD23 = 0.738(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.7799e-01 1.L23 N = 129.245(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.8280e-02 1.G24 C = 170.493(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.2451e-02 1.G24 CA = 46.067(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.9260e-01 1.G24 H = 7.664(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.0554e-01 1.G24 HA2 = 4.164(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.0005e-01 1.G24 HA3 = 3.993(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.0154e-01 1.G24 N = 105.674(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.0181e-01 1.V25 C = 174.991(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.4060e-01 1.V25 CA = 61.492(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.2713e-01 1.V25 CB = 35.948(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.2214e-02 1.V25 CG1 = 22.294(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.5440e-01 1.V25 CG2 = 21.411(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.2289e-01 1.V25 H = 8.499(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.5509e-01 1.V25 HA = 4.711(D), Expected = 4.19, Std = 0.5800, ChiSquare = 3.6904e-01 1.V25 HB = 1.842(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.6629e-01 1.V25 HG11 = 0.830(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.0000e+00 1.V25 HG12 = 0.830(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.0000e+00 1.V25 HG13 = 0.830(D), Expected = 0.83, Std = 0.2600, ChiSquare = 1.0000e+00 1.V25 HG21 = 0.752(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6389e-01 1.V25 HG22 = 0.752(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6389e-01 1.V25 HG23 = 0.752(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6389e-01 1.V25 N = 120.124(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.2292e-01 1.S26 CA = 56.736(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.3783e-01 1.S26 CB = 63.726(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.6012e-01 1.S26 H = 8.613(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7248e-01 1.S26 HA = 4.646(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.7814e-01 1.S26 HB2 = 3.731(D), Expected = 3.88, Std = 0.2500, ChiSquare = 5.5118e-01 1.S26 HB3 = 3.774(D), Expected = 3.85, Std = 0.2700, ChiSquare = 7.7834e-01 1.S26 N = 120.920(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.8744e-01 1.G27 C = 173.988(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.4995e-01 1.G27 CA = 47.434(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.1989e-01 1.G27 H = 7.615(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.7133e-01 1.G27 HA2 = 3.996(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.4398e-01 1.G27 HA3 = 3.656(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.0960e-01 1.G27 N = 104.572(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.8773e-01 1.Q28 C = 174.049(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.4626e-01 1.Q28 CA = 55.151(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.0728e-01 1.Q28 CB = 29.353(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.2864e-01 1.Q28 CG = 34.278(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.4074e-01 1.Q28 H = 8.122(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.6808e-01 1.Q28 HA = 4.350(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.5573e-01 1.Q28 HB2 = 2.421(D), Expected = 2.05, Std = 0.2500, ChiSquare = 1.3781e-01 1.Q28 HB3 = 1.976(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.7513e-01 1.Q28 HG2 = 2.402(D), Expected = 2.32, Std = 0.2700, ChiSquare = 7.6135e-01 1.Q28 HG3 = 2.402(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.9934e-01 1.Q28 HE21 = 7.542(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.0215e-01 1.Q28 HE22 = 6.892(D), Expected = 7.02, Std = 0.4400, ChiSquare = 7.7112e-01 1.Q28 N = 117.412(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.9124e-01 1.Q28 NE2 = 113.297(D), Expected = 111.87, Std = 1.7200, ChiSquare = 4.0674e-01 1.Q29 C = 174.394(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.2582e-01 1.Q29 CA = 55.323(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.6009e-01 1.Q29 CB = 31.314(D), Expected = 29.19, Std = 1.8200, ChiSquare = 2.4320e-01 1.Q29 CG = 34.685(D), Expected = 33.76, Std = 1.1100, ChiSquare = 4.0466e-01 1.Q29 H = 8.036(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.5514e-01 1.Q29 HA = 4.674(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.5852e-01 1.Q29 HB2 = 2.104(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.2899e-01 1.Q29 HB3 = 1.948(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.9707e-01 1.Q29 HG2 = 2.304(D), Expected = 2.32, Std = 0.2700, ChiSquare = 9.5275e-01 1.Q29 HG3 = 2.107(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.2802e-01 1.Q29 HE21 = 7.372(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.6927e-01 1.Q29 HE22 = 6.765(D), Expected = 7.02, Std = 0.4400, ChiSquare = 5.6222e-01 1.Q29 N = 117.143(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.4543e-01 1.Q29 NE2 = 110.834(D), Expected = 111.87, Std = 1.7200, ChiSquare = 5.4696e-01 1.V30 C = 173.871(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.5730e-01 1.V30 CA = 60.568(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.0157e-01 1.V30 CB = 34.786(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.5072e-01 1.V30 CG1 = 22.349(D), Expected = 21.49, Std = 1.3600, ChiSquare = 5.2764e-01 1.V30 CG2 = 22.380(D), Expected = 21.26, Std = 1.5600, ChiSquare = 4.7279e-01 1.V30 H = 9.178(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.8505e-01 1.V30 HA = 4.609(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.7004e-01 1.V30 HB = 1.932(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.8076e-01 1.V30 HG11 = 0.827(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9079e-01 1.V30 HG12 = 0.827(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9079e-01 1.V30 HG13 = 0.827(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9079e-01 1.V30 HG21 = 0.923(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.6045e-01 1.V30 HG22 = 0.923(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.6045e-01 1.V30 HG23 = 0.923(D), Expected = 0.80, Std = 0.2800, ChiSquare = 6.6045e-01 1.V30 N = 123.881(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.4601e-01 1.R31 C = 174.884(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.5222e-01 1.R31 CA = 55.182(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.9180e-01 1.R31 CB = 31.884(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.1764e-01 1.R31 CG = 28.049(D), Expected = 27.21, Std = 1.2000, ChiSquare = 4.8445e-01 1.R31 CD = 43.420(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.6765e-01 1.R31 H = 8.715(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.3616e-01 1.R31 HA = 4.999(D), Expected = 4.30, Std = 0.4600, ChiSquare = 1.2862e-01 1.R31 HB2 = 1.486(D), Expected = 1.79, Std = 0.2700, ChiSquare = 2.6020e-01 1.R31 HB3 = 1.486(D), Expected = 1.76, Std = 0.2800, ChiSquare = 3.2779e-01 1.R31 HG2 = 1.466(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.0010e-01 1.R31 HG3 = 1.353(D), Expected = 1.54, Std = 0.2900, ChiSquare = 5.1904e-01 1.R31 HD2 = 3.021(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.7997e-01 1.R31 HD3 = 3.021(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.6124e-01 1.R31 N = 128.169(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.5237e-02 1.I32 C = 173.290(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.8242e-01 1.I32 CA = 59.889(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.2077e-01 1.I32 CB = 41.901(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.0538e-01 1.I32 CG1 = 28.348(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.0412e-01 1.I32 CG2 = 18.213(D), Expected = 17.53, Std = 1.3600, ChiSquare = 6.1552e-01 1.I32 CD1 = 13.855(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.9912e-01 1.I32 H = 9.470(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.0118e-02 1.I32 HA = 4.738(D), Expected = 4.18, Std = 0.5600, ChiSquare = 3.1904e-01 1.I32 HB = 1.549(D), Expected = 1.78, Std = 0.2900, ChiSquare = 4.2571e-01 1.I32 HG12 = 1.479(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.1884e-01 1.I32 HG13 = 0.858(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.1808e-01 1.I32 HG21 = 0.705(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0976e-01 1.I32 HG22 = 0.705(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0976e-01 1.I32 HG23 = 0.705(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.0976e-01 1.I32 HD11 = 0.609(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0659e-01 1.I32 HD12 = 0.609(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0659e-01 1.I32 HD13 = 0.609(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0659e-01 1.I32 N = 127.582(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.5261e-01 1.G33 C = 173.390(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.9848e-01 1.G33 CA = 44.525(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.3811e-01 1.G33 H = 9.354(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.1517e-01 1.G33 HA2 = 5.267(S), Expected = 3.97, Std = 0.3700, ChiSquare = 4.5591e-04 1.G33 HA3 = 3.539(D), Expected = 3.90, Std = 0.3700, ChiSquare = 3.2923e-01 1.G33 N = 112.872(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.0802e-01 1.I34 C = 174.834(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.9669e-01 1.I34 CA = 60.569(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.9770e-01 1.I34 CB = 41.180(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.0681e-01 1.I34 CG1 = 28.374(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.9267e-01 1.I34 CG2 = 17.556(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.8475e-01 1.I34 CD1 = 15.054(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.3082e-01 1.I34 H = 9.533(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5381e-02 1.I34 HA = 4.851(D), Expected = 4.18, Std = 0.5600, ChiSquare = 2.3083e-01 1.I34 HB = 1.759(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.4227e-01 1.I34 HG12 = 1.467(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.4014e-01 1.I34 HG13 = 0.962(D), Expected = 1.19, Std = 0.4100, ChiSquare = 5.7814e-01 1.I34 HG21 = 0.735(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.I34 HG22 = 0.735(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.I34 HG23 = 0.735(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.9686e-01 1.I34 HD11 = 0.735(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4958e-01 1.I34 HD12 = 0.735(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4958e-01 1.I34 HD13 = 0.735(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.4958e-01 1.I34 N = 125.275(D), Expected = 121.46, Std = 4.2800, ChiSquare = 3.7274e-01 1.N35 C = 173.399(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.9591e-01 1.N35 CA = 52.320(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.1638e-01 1.N35 CB = 40.297(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.4166e-01 1.N35 H = 9.007(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.8972e-01 1.N35 HA = 5.115(D), Expected = 4.67, Std = 0.3600, ChiSquare = 2.1642e-01 1.N35 HB2 = 2.862(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.6679e-01 1.N35 HB3 = 2.597(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.4291e-01 1.N35 HD21 = 7.333(D), Expected = 7.35, Std = 0.4800, ChiSquare = 9.7175e-01 1.N35 HD22 = 6.702(D), Expected = 7.14, Std = 0.4900, ChiSquare = 3.7139e-01 1.N35 N = 129.260(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.0369e-02 1.N35 ND2 = 112.413(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.7988e-01 1.A36 C = 173.822(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.5851e-02 1.A36 CA = 49.526(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.7963e-02 1.A36 CB = 19.750(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.8594e-01 1.A36 H = 8.269(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0845e-01 1.A36 HA = 5.105(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.4801e-02 1.A36 HB1 = 1.155(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.5325e-01 1.A36 HB2 = 1.155(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.5325e-01 1.A36 HB3 = 1.155(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.5325e-01 1.A36 N = 126.005(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.3310e-01 1.P37 C = 177.309(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.1123e-01 1.P37 CA = 62.976(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.1584e-01 1.P37 CB = 32.668(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.8817e-01 1.P37 CG = 28.136(D), Expected = 27.17, Std = 1.0900, ChiSquare = 3.7549e-01 1.P37 CD = 50.467(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.8196e-01 1.P37 HA = 4.471(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.2965e-01 1.P37 HB2 = 2.459(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.7887e-01 1.P37 HB3 = 1.930(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.4583e-01 1.P37 HG2 = 2.102(D), Expected = 1.93, Std = 0.3100, ChiSquare = 5.7900e-01 1.P37 HG3 = 1.949(D), Expected = 1.90, Std = 0.3300, ChiSquare = 8.8196e-01 1.P37 HD2 = 3.873(D), Expected = 3.65, Std = 0.3500, ChiSquare = 5.2403e-01 1.P37 HD3 = 3.145(D), Expected = 3.61, Std = 0.3900, ChiSquare = 2.3314e-01 1.K38 C = 176.575(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.7407e-01 1.K38 CA = 58.430(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.0112e-01 1.K38 CB = 32.316(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.9001e-01 1.K38 CG = 24.492(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.2468e-01 1.K38 CD = 28.972(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.9113e-01 1.K38 CE = 41.922(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.6887e-01 1.K38 H = 8.456(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.5752e-01 1.K38 HA = 4.072(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.5271e-01 1.K38 HB2 = 1.835(D), Expected = 1.78, Std = 0.2500, ChiSquare = 8.2587e-01 1.K38 HB3 = 1.835(D), Expected = 1.74, Std = 0.2700, ChiSquare = 7.2495e-01 1.K38 HG2 = 1.486(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.5549e-01 1.K38 HG3 = 1.486(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.2717e-01 1.K38 HD2 = 1.704(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.6918e-01 1.K38 HD3 = 1.704(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.3641e-01 1.K38 HE2 = 3.009(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.3948e-01 1.K38 HE3 = 3.009(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.2060e-01 1.K38 N = 120.779(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.4270e-01 1.D39 C = 175.532(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.1989e-01 1.D39 CA = 54.358(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.7009e-01 1.D39 CB = 40.080(D), Expected = 40.88, Std = 1.6200, ChiSquare = 6.2143e-01 1.D39 H = 8.254(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.2308e-01 1.D39 HA = 4.484(D), Expected = 4.59, Std = 0.3200, ChiSquare = 7.4046e-01 1.D39 HB2 = 2.738(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.4481e-01 1.D39 HB3 = 2.671(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.6866e-01 1.D39 N = 114.985(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.4221e-01 1.V40 C = 174.479(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.4816e-01 1.V40 CA = 62.023(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.7029e-01 1.V40 CB = 32.315(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.1666e-01 1.V40 CG1 = 21.790(D), Expected = 21.49, Std = 1.3600, ChiSquare = 8.2541e-01 1.V40 CG2 = 21.410(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.2340e-01 1.V40 H = 7.426(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.9721e-01 1.V40 HA = 4.009(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.5499e-01 1.V40 HB = 1.937(D), Expected = 1.98, Std = 0.3200, ChiSquare = 8.9311e-01 1.V40 HG11 = 0.859(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.1119e-01 1.V40 HG12 = 0.859(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.1119e-01 1.V40 HG13 = 0.859(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.1119e-01 1.V40 HG21 = 0.746(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 1.V40 HG22 = 0.746(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 1.V40 HG23 = 0.746(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4707e-01 1.V40 N = 121.010(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7716e-01 1.A41 C = 176.925(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.0199e-01 1.A41 CA = 52.174(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.2564e-01 1.A41 CB = 19.370(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.4405e-01 1.A41 H = 8.529(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.8346e-01 1.A41 HA = 4.298(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.3118e-01 1.A41 HB1 = 1.297(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01 1.A41 HB2 = 1.297(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01 1.A41 HB3 = 1.297(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.3847e-01 1.A41 N = 130.813(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.2186e-02 1.V42 CA = 61.171(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.4466e-01 1.V42 CB = 33.675(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.9755e-01 1.V42 CG1 = 21.600(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.3554e-01 1.V42 CG2 = 21.100(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.1831e-01 1.V42 H = 8.045(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.1461e-01 1.V42 HA = 4.893(D), Expected = 4.19, Std = 0.5800, ChiSquare = 2.2549e-01 1.V42 HB = 1.845(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.7312e-01 1.V42 HG11 = 0.752(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V42 HG12 = 0.752(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V42 HG13 = 0.752(D), Expected = 0.83, Std = 0.2600, ChiSquare = 7.6418e-01 1.V42 HG21 = 0.815(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.5728e-01 1.V42 HG22 = 0.815(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.5728e-01 1.V42 HG23 = 0.815(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.5728e-01 1.V42 N = 123.804(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.5735e-01 1.H43 CA = 57.262(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.4805e-01 1.H43 CB = 31.868(D), Expected = 30.24, Std = 2.0700, ChiSquare = 4.3159e-01 1.H43 H = 8.761(D), Expected = 8.24, Std = 0.6800, ChiSquare = 4.4357e-01 1.H43 HA = 4.548(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.8535e-01 1.H43 HB2 = 3.207(D), Expected = 3.10, Std = 0.3600, ChiSquare = 7.6630e-01 1.H43 HB3 = 3.103(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.6832e-01 1.H43 HD2 = 6.927(D), Expected = 7.00, Std = 0.4300, ChiSquare = 8.6519e-01 1.H43 N = 129.646(D), Expected = 119.69, Std = 4.0000, ChiSquare = 1.2810e-02 1.R44 C = 176.456(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.8192e-01 1.R44 H = 8.369(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.3252e-01 1.R44 N = 121.834(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.7873e-01 1.E45 C = 176.436(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.2387e-01 1.E45 CA = 57.579(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.0138e-01 1.E45 CB = 29.378(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.1329e-01 1.E45 CG = 36.314(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.6389e-01 1.E45 H = 7.889(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.5479e-01 1.E45 HA = 4.342(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.2245e-01 1.E45 HG2 = 2.260(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.6202e-01 1.E45 HG3 = 2.260(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.6375e-01 1.E45 N = 122.328(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.3376e-01 1.E46 C = 177.486(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.5208e-01 1.E46 H = 8.659(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.7710e-01 1.E46 N = 120.520(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6562e-01 1.I47 C = 176.481(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.4242e-01 1.I47 CA = 60.930(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.9970e-01 1.I47 CB = 38.863(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.0817e-01 1.I47 CG1 = 27.074(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.0501e-01 1.I47 CG2 = 17.492(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.7771e-01 1.I47 CD1 = 12.846(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.2656e-01 1.I47 H = 7.703(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.9614e-01 1.I47 HA = 4.107(D), Expected = 4.18, Std = 0.5600, ChiSquare = 8.9628e-01 1.I47 HB = 1.761(D), Expected = 1.78, Std = 0.2900, ChiSquare = 9.4776e-01 1.I47 HG12 = 1.309(D), Expected = 1.28, Std = 0.4000, ChiSquare = 9.4220e-01 1.I47 HG13 = 1.065(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.6046e-01 1.I47 HG21 = 0.813(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.7346e-01 1.I47 HG22 = 0.813(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.7346e-01 1.I47 HG23 = 0.813(D), Expected = 0.77, Std = 0.2700, ChiSquare = 8.7346e-01 1.I47 HD11 = 0.793(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9679e-01 1.I47 HD12 = 0.793(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9679e-01 1.I47 HD13 = 0.793(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.9679e-01 1.I47 N = 120.417(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.0747e-01 1.Y48 C = 176.407(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.1284e-01 1.Y48 CA = 58.989(D), Expected = 58.13, Std = 2.5100, ChiSquare = 7.3218e-01 1.Y48 CB = 39.716(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.5454e-01 1.Y48 H = 8.014(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.7509e-01 1.Y48 HA = 4.422(D), Expected = 4.63, Std = 0.5600, ChiSquare = 7.1032e-01 1.Y48 HB2 = 3.090(D), Expected = 2.91, Std = 0.3700, ChiSquare = 6.2662e-01 1.Y48 HB3 = 2.842(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.9591e-01 1.Y48 N = 122.378(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.5821e-01 1.Q49 CD = 180.334(D), Expected = 179.69, Std = 1.2900, ChiSquare = 6.1762e-01 1.Q49 H = 8.260(D), Expected = 8.22, Std = 0.5900, ChiSquare = 9.4595e-01 1.Q49 HE21 = 7.452(D), Expected = 7.24, Std = 0.4500, ChiSquare = 6.3756e-01 1.Q49 HE22 = 6.767(D), Expected = 7.02, Std = 0.4400, ChiSquare = 5.6529e-01 1.Q49 N = 121.428(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.6922e-01 1.Q49 NE2 = 111.966(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.5549e-01 1.R50 C = 177.274(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.7039e-01 1.R50 CA = 56.946(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.3927e-01 1.R50 H = 7.968(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.5567e-01 1.R50 N = 121.221(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.0892e-01 1.I51 CA = 61.125(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.5639e-01 1.I51 CB = 38.655(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.9013e-01 1.I51 CG1 = 27.163(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.4473e-01 1.I51 CG2 = 17.510(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.8827e-01 1.I51 CD1 = 12.651(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.4088e-01 1.I51 H = 7.972(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5059e-01 1.I51 HA = 4.180(D), Expected = 4.18, Std = 0.5600, ChiSquare = 1.0000e+00 1.I51 HB = 1.870(D), Expected = 1.78, Std = 0.2900, ChiSquare = 7.5630e-01 1.I51 HG12 = 1.487(D), Expected = 1.28, Std = 0.4000, ChiSquare = 6.0481e-01 1.I51 HG13 = 1.207(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.6693e-01 1.I51 HG21 = 0.910(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0410e-01 1.I51 HG22 = 0.910(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0410e-01 1.I51 HG23 = 0.910(D), Expected = 0.77, Std = 0.2700, ChiSquare = 6.0410e-01 1.I51 HD11 = 0.856(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4392e-01 1.I51 HD12 = 0.856(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4392e-01 1.I51 HD13 = 0.856(D), Expected = 0.68, Std = 0.2900, ChiSquare = 5.4392e-01 1.I51 N = 120.381(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.0096e-01 1.Q52 C = 175.684(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.4819e-01 1.Q52 CA = 57.187(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.7310e-01 1.Q52 CG = 33.782(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.8419e-01 1.Q52 H = 8.125(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.7208e-01 1.Q52 HA = 3.982(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.1276e-01 1.Q52 HB2 = 1.990(D), Expected = 2.05, Std = 0.2500, ChiSquare = 8.1033e-01 1.Q52 HG2 = 2.198(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.5138e-01 1.Q52 HG3 = 2.110(D), Expected = 2.29, Std = 0.2900, ChiSquare = 5.3480e-01 1.Q52 N = 122.643(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.4444e-01 1.A53 CA = 53.698(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.7808e-01 1.A53 CB = 19.845(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.4819e-01 1.A53 H = 7.839(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.4740e-01 1.A53 HA = 4.255(D), Expected = 4.26, Std = 0.4400, ChiSquare = 9.9093e-01 1.A53 HB1 = 1.400(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.4750e-01 1.A53 HB2 = 1.400(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.4750e-01 1.A53 HB3 = 1.400(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.4750e-01 1.A53 N = 123.737(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.8612e-01 1.G54 C = 174.355(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.9642e-01 1.G54 CA = 45.067(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.3274e-01 1.G54 HA2 = 4.005(D), Expected = 3.97, Std = 0.3700, ChiSquare = 9.2464e-01 1.G54 HA3 = 4.005(D), Expected = 3.90, Std = 0.3700, ChiSquare = 7.7658e-01 1.L55 C = 176.671(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.7201e-01 1.L55 CA = 55.256(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6431e-01 1.L55 CB = 42.388(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.6691e-01 1.L55 CG = 26.733(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.6592e-01 1.L55 CD1 = 25.049(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.3607e-01 1.L55 CD2 = 22.985(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.3101e-01 1.L55 H = 7.914(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.2686e-01 1.L55 HA = 4.396(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.7154e-01 1.L55 HB2 = 1.666(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.6918e-01 1.L55 HB3 = 1.666(D), Expected = 1.52, Std = 0.3600, ChiSquare = 6.8507e-01 1.L55 HG = 1.672(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.2349e-01 1.L55 HD11 = 0.874(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5787e-01 1.L55 HD12 = 0.874(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5787e-01 1.L55 HD13 = 0.874(D), Expected = 0.75, Std = 0.2800, ChiSquare = 6.5787e-01 1.L55 HD21 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L55 HD22 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L55 HD23 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L55 N = 120.915(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0854e-01 1.T56 C = 173.825(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.8456e-01 1.T56 CG2 = 22.167(D), Expected = 21.55, Std = 1.1100, ChiSquare = 5.7831e-01 1.T56 H = 7.998(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.9630e-01 1.T56 HG21 = 1.313(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.5195e-01 1.T56 HG22 = 1.313(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.5195e-01 1.T56 HG23 = 1.313(D), Expected = 1.14, Std = 0.2300, ChiSquare = 4.5195e-01 1.T56 N = 113.711(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.1900e-01 1.A57 C = 175.621(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.1982e-01 1.A57 CA = 50.400(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.6641e-01 1.A57 CB = 18.577(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1296e-01 1.A57 H = 8.157(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.4287e-01 1.A57 HA = 4.646(D), Expected = 4.26, Std = 0.4400, ChiSquare = 3.8034e-01 1.A57 HB1 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A57 HB2 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A57 HB3 = 1.379(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.1119e-01 1.A57 N = 127.384(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.4062e-01 1.P58 C = 176.623(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.3297e-01 1.P58 CA = 63.388(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.6956e-01 1.P58 CB = 31.910(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.5945e-01 1.P58 CG = 27.205(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.7438e-01 1.P58 CD = 50.437(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.0592e-01 1.P58 HA = 4.419(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.5409e-01 1.P58 HB2 = 2.258(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.1105e-01 1.P58 HB3 = 2.002(D), Expected = 2.00, Std = 0.3600, ChiSquare = 9.9557e-01 1.P58 HG2 = 2.013(D), Expected = 1.93, Std = 0.3100, ChiSquare = 7.8890e-01 1.P58 HG3 = 2.013(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.3203e-01 1.P58 HD2 = 3.725(D), Expected = 3.65, Std = 0.3500, ChiSquare = 8.3032e-01 1.P58 HD3 = 3.710(D), Expected = 3.61, Std = 0.3900, ChiSquare = 7.9763e-01 1.D59 C = 176.711(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.5895e-01 1.D59 CA = 54.179(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.0125e-01 1.D59 CB = 41.156(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.6472e-01 1.D59 H = 8.302(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8900e-01 1.D59 HA = 4.533(D), Expected = 4.59, Std = 0.3200, ChiSquare = 8.5862e-01 1.D59 HB2 = 2.650(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.8775e-01 1.D59 HB3 = 2.650(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.7151e-01 1.D59 N = 119.254(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.1761e-01 1.K60 CA = 56.216(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.3865e-01 1.K60 CB = 33.053(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.8254e-01 1.K60 H = 8.069(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.4018e-01 1.K60 N = 121.553(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.9386e-01 1.R61 C = 176.527(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.5404e-01 1.R61 CA = 57.087(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.9085e-01 1.R61 HA = 3.962(D), Expected = 4.30, Std = 0.4600, ChiSquare = 4.6247e-01 1.E62 CA = 56.239(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.0500e-01 1.E62 CB = 30.229(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.9868e-01 1.E62 H = 8.421(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.7742e-01 1.E62 HA = 4.294(D), Expected = 4.25, Std = 0.4100, ChiSquare = 9.1454e-01 1.E62 N = 121.235(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.7103e-01 1.T63 CG2 = 21.492(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.5833e-01 1.T63 HG21 = 1.071(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6418e-01 1.T63 HG22 = 1.071(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6418e-01 1.T63 HG23 = 1.071(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.6418e-01 1.W64 H = 7.653(D), Expected = 8.29, Std = 0.7900, ChiSquare = 4.2005e-01 1.W64 N = 128.221(D), Expected = 121.68, Std = 4.1800, ChiSquare = 1.1762e-01