Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.39 L 0.29 G 0.09 D 0.05 F 0.05 C 0.03 Y 0.02 K 0.02 C Shift Assignments>> CA :: 43.514 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.972 HA3 :: 3.972 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.P2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 176.35 CA :: 63.062(D) CB :: 32.19(D) CG :: 26.959(D) CD :: 49.744(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 :: 4.455(D) HB2 :: 2.258(D) HB3 :: 1.84(D) HG2 :: 1.994(D) HG3 :: 1.921(D) HD2 :: 3.558(D) HD3 :: 3.558(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.H3 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Consistent PRTL>> L 0.24 K 0.21 D 0.14 R 0.12 F 0.1 Y 0.07 C 0.05 N 0.01 C Shift Assignments>> C :: 174.99 CA :: 56.01(D) CB :: 42.175(S) 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 :: 8.386 HA :: 4.421(D) HB2 :: 2.696(D) HB3 :: 2.56(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 :: 120.179 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.5 C 0.37 A 0.11 C Shift Assignments>> C :: 175.692 CA :: 55.761(D) CB :: 33.104(D) CG :: 31.976(D) CE :: 16.964(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.097 HA :: 4.362(D) HB2 :: 2.024(D) HB3 :: 1.951(D) HG2 :: 2.541(D) HG3 :: 2.48(D) HE1 :: 2.083(D) HE2 :: 2.083(D) HE3 :: 2.083(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.497 Ave N Shift Values>> N :: 120.09(3.57) 1.A5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.09 C 0.02 C Shift Assignments>> C :: 177.349 CA :: 52.775(D) CB :: 19.432(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.359(D) HA :: 4.329(D) HB1 :: 1.365(D) HB2 :: 1.365(D) HB3 :: 1.365(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.722(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 177.531(D) CA :: 62.086(D) CB :: 32.177(D) CG1 :: 20.351 CG2 :: 21.552(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 :: 8.061(D) HA :: 4.225 HB :: 2.264(D) HG11 :: 0.925 HG12 :: 0.925 HG13 :: 0.925 HG21 :: 0.853(D) HG22 :: 0.853(D) HG23 :: 0.853(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.243(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.54 C 0.19 A 0.1 G 0.1 R 0.04 C Shift Assignments>> C :: 175.402(D) CA :: 54.331(D) CB :: 43.477(D) CG :: 26.807(D) CD1 :: 25.17(D) CD2 :: 22.316(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.82(D) HA :: 4.42(D) HB2 :: 1.68(D) HB3 :: 1.051(D) HG :: 1.592(D) HD11 :: 0.815(D) HD12 :: 0.815(D) HD13 :: 0.815(D) HD21 :: 0.544(D) HD22 :: 0.544(D) HD23 :: 0.544(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.475(D) Ave N Shift Values>> N :: 121.86(3.9) 1.C8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 V 0.23 K 0.1 R 0.08 H 0.06 E 0.06 M 0.06 P 0.03 Q 0.02 I 0.01 C Shift Assignments>> C :: 176.369(D) CA :: 60.16(D) CB :: 32.053(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.681(D) HA :: 3.986(D) HB2 :: 3.474(D) HB3 :: 2.941(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.211(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> C :: 177.243(D) CA :: 46.488(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.517(D) HA2 :: 4.21(D) HA3 :: 3.842(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.703(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 173.473(D) CA :: 64.787(D) CB :: 32.701(D) CG1 :: 21.612(D) CG2 :: 21.539(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 :: 9.173(D) HA :: 4.173(D) HB :: 2.273(D) HG11 :: 1.029(D) HG12 :: 1.029(D) HG13 :: 1.029(D) HG21 :: 0.955(D) HG22 :: 0.955(D) HG23 :: 0.955(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.967(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 V 0.15 K 0.13 R 0.11 M 0.09 H 0.08 E 0.08 Q 0.03 P 0.01 HN Overlap>> 1.R22 1.R22 C Shift Assignments>> C :: 176.335(D) CA :: 59.518(D) CB :: 32.011(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.515(D) HA :: 4.811(D) HB2 :: 3.129(D) HB3 :: 2.977(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.853(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 177.026(D) CA :: 46.906(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.39(D) HA2 :: 4.096(D) HA3 :: 4.096(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.571(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.73 C 0.26 C Shift Assignments>> C :: 173.968(D) CA :: 62.354(D) CB :: 40.93(D) CG1 :: 27.205(D) CG2 :: 17.696(D) CD1 :: 13.389(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 :: 8.094(D) HA :: 4.533(D) HB :: 2.097(D) HG12 :: 1.522(D) HG13 :: 1.167(D) HG21 :: 0.962(D) HG22 :: 0.962(D) HG23 :: 0.962(D) HD11 :: 0.897(D) HD12 :: 0.897(D) HD13 :: 0.897(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 :: 115.63(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K14 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.53 R 0.42 G 0.03 C Shift Assignments>> C :: 175.168 CA :: 54.727(D) CB :: 28.997(D) CG :: 25.574(D) CD :: 35.734(S) CE :: 42.445 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 :: 8.004 HA :: 4.635(D) HB2 :: 1.855(D) HB3 :: 1.855(D) HG2 :: 1.569(D) HG3 :: 1.495(D) HD2 :: 1.922 HD3 :: 1.922 HE2 :: 3.083 HE3 :: 3.083 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.387 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.41 C 0.39 M 0.09 I 0.03 K 0.03 Q 0.02 C Shift Assignments>> C :: 175.309(D) CA :: 57.059(D) CB :: 30.517(D) CG :: 36.723(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 :: 8.729(D) HA :: 4.316(D) HB2 :: 1.901(D) HB3 :: 1.901(D) HG2 :: 2.258(D) HG3 :: 2.258(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 :: 122.371(D) Ave N Shift Values>> N :: 120.67(3.48) 1.F16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.42 F 0.37 C 0.2 C Shift Assignments>> C :: 176.102(D) CA :: 57.624(D) CB :: 39.665(D) CD1 :: 132.823(D) CE1 :: 130.901(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.407(D) HA :: 3.964(D) HB2 :: 3.021(D) HB3 :: 2.573(D) HD1 :: 7.182(D) HD2 :: 7.182(D) HE1 :: 7.18(D) HE2 :: 7.18(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.479(D) Ave N Shift Values>> N :: 120.45(4.18) 1.K17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 K 0.29 R 0.09 G 0.01 C Shift Assignments>> C :: 172.532(D) CA :: 56.717(D) CB :: 36.794(D) CG :: 24.452(D) CD :: 28.9(D) CE :: 42.206(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 :: 8.636(D) HA :: 3.918(D) HB2 :: 1.113(D) HB3 :: 1.113(D) HG2 :: 1.009(D) HG3 :: 0.863(D) HD2 :: 1.473(D) HD3 :: 1.473(D) HE2 :: 2.87(D) HE3 :: 2.87(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.32(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.72 C 0.27 HN Overlap>> 1.R22 1.R22 C Shift Assignments>> C :: 174.48(D) CA :: 56.477(D) CB :: 41.109(D) CD1 :: 133.512(D) CE1 :: 117.655(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.483(D) HA :: 4.962(D) HB2 :: 3.05(D) HB3 :: 2.873(D) HD1 :: 6.97(D) HD2 :: 6.97(D) HE1 :: 6.684(D) HE2 :: 6.684(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.016(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.42 C 0.4 R 0.15 G 0.01 C Shift Assignments>> C :: 174.626(D) CA :: 54.979(D) CB :: 35.614(D) CG :: 24.969(D) CD :: 29.624(D) CE :: 42.12(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 :: 8.561(D) HA :: 4.86(D) HB2 :: 1.562(D) HB3 :: 1.562(D) HG2 :: 1.263(D) HG3 :: 1.131(D) HD2 :: 1.591(D) HD3 :: 1.591(D) HE2 :: 2.847(D) HE3 :: 2.847(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 :: 120.639(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> R 0.17 H 0.17 E 0.16 C 0.14 Q 0.13 M 0.09 K 0.07 V 0.01 C Shift Assignments>> C :: 175.6 CA :: 56.578(D) CB :: 30.532(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.61 HA :: 4.614(D) HB2 :: 3.116(D) HB3 :: 3.116(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 129.851 Ave N Shift Values>> N :: 120.17(4.64) 1.P21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.79 C 0.2 C Shift Assignments>> CA :: 64.307(D) CB :: 32.521(D) CG :: 27.458(D) CD :: 51.358(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 :: 4.365(D) HB2 :: 2.376(D) HB3 :: 1.907(D) HG2 :: 2.123(D) HG3 :: 2.013(D) HD2 :: 4.092(D) HD3 :: 4.092(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.R22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.39 R 0.37 K 0.19 G 0.03 HN Overlap>> 1.C11 1.Y18 1.C11 1.Y18 C Shift Assignments>> C :: 176.802(D) CA :: 57.648(D) CB :: 31.745(D) CG :: 27.944(D) CD :: 43.075(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.517 HA :: 4.286(D) HB2 :: 1.677(D) HB3 :: 1.579(D) HG2 :: 1.56(D) HG3 :: 1.56(D) HD2 :: 3.469(D) HD3 :: 3.326(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.939 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.C23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 K 0.16 R 0.13 M 0.12 H 0.1 E 0.09 V 0.08 Q 0.04 C Shift Assignments>> C :: 176.205(D) CA :: 58.642(D) CB :: 32.047(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.821(D) HA :: 4.973(D) HB2 :: 3.296(D) HB3 :: 2.802(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.499(D) Ave N Shift Values>> N :: 120.17(4.64) 1.L24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.6 L 0.37 A 0.01 C Shift Assignments>> C :: 175.579(D) CA :: 57.136(D) CB :: 38.886(D) CG :: 27.57(D) CD1 :: 25.067(D) CD2 :: 22.768(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 :: 7.899(D) HA :: 4.107(D) HB2 :: 2.116(D) HB3 :: 1.58(D) HG :: 1.411(D) HD11 :: 0.852(D) HD12 :: 0.852(D) HD13 :: 0.852(D) HD21 :: 0.797(D) HD22 :: 0.797(D) HD23 :: 0.797(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.65(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.51 C 0.48 C Shift Assignments>> C :: 176.347(D) CA :: 65.062(D) CB :: 31.549(D) CG1 :: 24.648(D) CG2 :: 20.227(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.285(D) HA :: 3.73(D) HB :: 1.45(D) HG11 :: 0.999(D) HG12 :: 0.999(D) HG13 :: 0.999(D) HG21 :: 0.341(D) HG22 :: 0.341(D) HG23 :: 0.341(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 :: 123.023(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.34 K 0.23 C 0.22 E 0.08 M 0.08 R 0.01 C Shift Assignments>> C :: 175.193(D) CA :: 54.051(D) CB :: 29.549(D) CG :: 34.209(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 :: 8.579(D) HA :: 5.193(D) HB2 :: 1.679(D) HB3 :: 1.539(D) HG2 :: 2.2(D) HG3 :: 1.696(D) HE21 :: 6.382(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 :: 128.514(D) NE2 :: 109.282(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.89 T 0.1 C Shift Assignments>> C :: 175.958(D) CA :: 59.429(D) CB :: 73.998(D) CG2 :: 22.667(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 :: 9.234(D) HA :: 6.627(S) HB :: 4.333(D) HG21 :: 1.015(D) HG22 :: 1.015(D) HG23 :: 1.015(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.072(D) Ave N Shift Values>> N :: 115.42(4.75) 1.C28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 E 0.14 V 0.12 I 0.08 K 0.07 M 0.06 Q 0.05 Y 0.05 F 0.02 C Shift Assignments>> C :: 177.213(D) CA :: 60.01(D) CB :: 35.179(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.478(D) HA :: 4.771 HB2 :: 3.203(D) HB3 :: 2.677(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.322(D) Ave N Shift Values>> N :: 120.17(4.64) 1.S29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.806(D) CA :: 57.56(D) CB :: 64.875(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.421(D) HA :: 5.045(D) HB2 :: 4.41(D) HB3 :: 4.313(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.216(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.55 C 0.43 C Shift Assignments>> C :: 179.455 CA :: 57.797(D) CB :: 40.998(D) CG :: 27.26(D) CD1 :: 24.339(D) CD2 :: 23.319(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>> HA :: 4.019(D) HB2 :: 1.766(D) HB3 :: 1.587(D) HG :: 1.643(D) HD11 :: 0.914(D) HD12 :: 0.914(D) HD13 :: 0.914(D) HD21 :: 0.703(D) HD22 :: 0.703(D) HD23 :: 0.703(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) 1.E31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.43 C 0.36 E 0.16 K 0.02 C Shift Assignments>> C :: 179.56(D) CA :: 60.929(D) CB :: 28.926(D) CG :: 36.901(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 :: 8.875(D) HA :: 4.039(D) HB2 :: 2.227(D) HB3 :: 2.005(D) HG2 :: 2.461(D) HG3 :: 2.282(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 :: 119.798(D) Ave N Shift Values>> N :: 120.67(3.48) 1.C32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.52 P 0.27 C 0.12 I 0.07 C Shift Assignments>> C :: 179.893(D) CA :: 66.081(D) CB :: 30.949(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.116(D) HA :: 4.249(D) HB2 :: 3.018(D) HB3 :: 2.856(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.451(D) Ave N Shift Values>> N :: 120.17(4.64) 1.S33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 178.198(D) CA :: 63.184(D) CB :: 62.658 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.666(D) HA :: 4.247 HB2 :: 4.135 HB3 :: 4.014 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 :: 117.222(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 K 0.37 R 0.12 G 0.01 C Shift Assignments>> C :: 177.28(D) CA :: 60.302(D) CB :: 32.209(D) CG :: 25.557(D) CD :: 29.606(D) CE :: 42.209 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 :: 8.541(D) HA :: 3.991(D) HB2 :: 1.981(D) HB3 :: 1.981(D) HG2 :: 1.608(D) HG3 :: 1.439(D) HD2 :: 1.685(D) HD3 :: 1.685(D) HE2 :: 2.937 HE3 :: 2.937 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.734(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.37 R 0.17 G 0.01 C Shift Assignments>> C :: 179.333(D) CA :: 59.299(D) CB :: 32.593(D) CG :: 25.748(D) CD :: 29.383(D) CE :: 42.29(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.932(D) HA :: 4.134(D) HB2 :: 2.02(D) HB3 :: 1.929(D) HG2 :: 1.614(D) HG3 :: 1.442(D) HD2 :: 1.671(D) HD3 :: 1.671(D) HE2 :: 2.949(D) HE3 :: 2.949(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.963(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.7 H 0.29 C Shift Assignments>> C :: 178.772(D) CA :: 58.398(D) CB :: 27.396(D) CD2 :: 120.098(D) CE1 :: 141.034(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 :: 8.426(D) HA :: 4.302(D) HB2 :: 3.369(D) HB3 :: 3.147(D) HD2 :: 7.059(D) HE1 :: 8.033(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 :: 118.699(D) ND1 :: 216.421(D) NE2 :: 174.615(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> C 0.48 K 0.37 R 0.12 G 0.01 C Shift Assignments>> CA :: 60.169(D) CB :: 32.235(D) CG :: 25.415(D) CD :: 29.801(D) CE :: 42.215(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.42 HA :: 3.638(D) HB2 :: 1.9(D) HB3 :: 1.9(D) HG2 :: 1.659(D) HG3 :: 1.205(D) HD2 :: 1.673(D) HD3 :: 1.673(D) HE2 :: 2.945(D) HE3 :: 2.945(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.268 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> T 0.94 C 0.05 C Shift Assignments>> CA :: 64.364(D) CB :: 69.192(D) CG2 :: 22.056(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>> HA :: 4.106(D) HB :: 4.173(D) HG21 :: 1.257(D) HG22 :: 1.257(D) HG23 :: 1.257(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) 1.R39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.49 R 0.32 G 0.13 K 0.04 C Shift Assignments>> C :: 177.589 CA :: 59.034(D) CB :: 31.467(D) CG :: 26.104(D) CD :: 43.861(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>> HA :: 4.05(D) HB2 :: 1.86(D) HB3 :: 1.86(D) HG2 :: 1.83(D) HG3 :: 1.647(D) HD2 :: 3.318(D) HD3 :: 3.01(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) 1.D40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 N 0.2 L 0.16 F 0.1 Y 0.08 C 0.06 K 0.02 C Shift Assignments>> C :: 177.616(D) CA :: 54.135(D) CB :: 40.36(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 :: 8.011(D) HA :: 4.786 HB2 :: 2.922 HB3 :: 2.56 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 113.984(D) Ave N Shift Values>> N :: 120.65(3.86) 1.N41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.39 C 0.18 E 0.1 Y 0.09 F 0.07 M 0.06 D 0.04 L 0.01 K 0.01 C Shift Assignments>> C :: 175.772(D) CA :: 54.024(D) CB :: 37.225(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.474(D) HA :: 4.342(D) HB2 :: 3.072(D) HB3 :: 2.668(D) HD21 :: 7.479(D) HD22 :: 6.736(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.891(D) ND2 :: 111.992(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 R 0.16 E 0.16 H 0.14 Q 0.09 K 0.09 M 0.08 V 0.04 I 0.01 C Shift Assignments>> C :: 173.534(D) CA :: 58.346(D) CB :: 30.842(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.696(D) HA :: 4.511(D) HB2 :: 2.456(D) HB3 :: 2.239(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.336(D) Ave N Shift Values>> N :: 120.17(4.64) 1.S43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.553(D) CA :: 59.143(D) CB :: 64.057(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.471(D) HA :: 4.306(D) HB2 :: 3.97(D) HB3 :: 3.904(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 :: 121.737(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 172.713 CA :: 45.91(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.098(D) HA3 :: 3.954(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.Q45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.3 M 0.26 C 0.24 K 0.13 E 0.04 C Shift Assignments>> C :: 173.004(D) CA :: 55.08(D) CB :: 30.613(D) CG :: 33.572 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 :: 8.011(D) HA :: 4.554 HB2 :: 2.058(D) HB3 :: 1.9(D) HG2 :: 2.311 HG3 :: 2.311 HE21 :: 7.432(D) HE22 :: 6.8(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.668(D) NE2 :: 111.934(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 173.951 CA :: 62.111 CB :: 69.631(D) CG2 :: 21.749(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 :: 8.324 HA :: 4.027 HB :: 4.214(D) HG21 :: 1.136(D) HG22 :: 1.136(D) HG23 :: 1.136(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.477 Ave N Shift Values>> N :: 115.42(4.75) 1.H47 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Consistent PRTL>> H 0.19 R 0.18 Q 0.14 C 0.14 E 0.13 M 0.11 K 0.07 C Shift Assignments>> C :: 173.525 CA :: 55.501(D) CB :: 30.54(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.933 HA :: 4.222 HB2 :: 1.874(S) HB3 :: 1.803 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.454 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.12 L 0.1 H 0.1 Q 0.1 R 0.09 K 0.08 E 0.06 D 0.06 C 0.06 F 0.05 Y 0.05 S 0.02 N 0.02 A 0.01 C Shift Assignments>> C :: 173.797(D) CA :: 56.043(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 :: 8.156(D) HA :: 4.525 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 127.049(D) Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 1 #Clerical: 43 #Suspicious: 3 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 46 #Suspicious: 1 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 48 #Suspicious: 0 C Shift Results: #Consistent: 18 #Duplicate: 174 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 34 #Duplicate: 273 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 8 #Duplicate: 38 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P2 CA = 63.062(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.6005e-01 1.P2 CB = 32.19(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.7324e-01 1.P2 CG = 26.959(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.4651e-01 1.P2 CD = 49.744(D), Expected = 50.32, Std = 0.9900, ChiSquare = 5.6069e-01 1.P2 HA = 4.455(D), Expected = 4.40, Std = 0.3300, ChiSquare = 8.6763e-01 1.P2 HB2 = 2.258(D), Expected = 2.08, Std = 0.3500, ChiSquare = 6.1105e-01 1.P2 HB3 = 1.84(D), Expected = 2.00, Std = 0.3600, ChiSquare = 6.5672e-01 1.P2 HG2 = 1.994(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.3644e-01 1.P2 HG3 = 1.921(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.4926e-01 1.P2 HD2 = 3.558(D), Expected = 3.65, Std = 0.3500, ChiSquare = 7.9266e-01 1.P2 HD3 = 3.558(D), Expected = 3.61, Std = 0.3900, ChiSquare = 8.9393e-01 1.H3 Typing: Mistyped 1.H3 CA = 56.01(D), Expected = 56.52, Std = 2.3100, ChiSquare = 8.2526e-01 1.H3 CB = 42.175(S), Expected = 30.24, Std = 2.0700, ChiSquare = 8.1319e-09 1.H3 HA = 4.421(D), Expected = 4.61, Std = 0.4300, ChiSquare = 6.6027e-01 1.H3 HB2 = 2.696(D), Expected = 3.10, Std = 0.3600, ChiSquare = 2.6177e-01 1.H3 HB3 = 2.56(D), Expected = 3.04, Std = 0.3800, ChiSquare = 2.0653e-01 1.M4 CA = 55.761(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.7564e-01 1.M4 CB = 33.104(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.5941e-01 1.M4 CG = 31.976(D), Expected = 32.01, Std = 1.2400, ChiSquare = 9.7813e-01 1.M4 CE = 16.964(D), Expected = 17.07, Std = 1.5800, ChiSquare = 9.4651e-01 1.M4 HA = 4.362(D), Expected = 4.41, Std = 0.4800, ChiSquare = 9.2034e-01 1.M4 HB2 = 2.024(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.8592e-01 1.M4 HB3 = 1.951(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.0868e-01 1.M4 HG2 = 2.541(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.2956e-01 1.M4 HG3 = 2.48(D), Expected = 2.39, Std = 0.3800, ChiSquare = 8.1278e-01 1.M4 HE1 = 2.083(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7480e-01 1.M4 HE2 = 2.083(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7480e-01 1.M4 HE3 = 2.083(D), Expected = 1.89, Std = 0.4600, ChiSquare = 6.7480e-01 1.A5 CA = 52.775(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.5374e-01 1.A5 CB = 19.432(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1762e-01 1.A5 H = 8.359(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.9101e-01 1.A5 HA = 4.329(D), Expected = 4.26, Std = 0.4400, ChiSquare = 8.7539e-01 1.A5 HB1 = 1.365(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5399e-01 1.A5 HB2 = 1.365(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5399e-01 1.A5 HB3 = 1.365(D), Expected = 1.35, Std = 0.2600, ChiSquare = 9.5399e-01 1.A5 N = 124.722(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.7341e-01 1.V6 C = 177.531(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.1452e-01 1.V6 CA = 62.086(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.8767e-01 1.V6 CB = 32.177(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.5737e-01 1.V6 CG2 = 21.552(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.5152e-01 1.V6 H = 8.061(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.3251e-01 1.V6 HB = 2.264(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.7481e-01 1.V6 HG21 = 0.853(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4987e-01 1.V6 HG22 = 0.853(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4987e-01 1.V6 HG23 = 0.853(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.4987e-01 1.V6 N = 117.243(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.9069e-01 1.L7 C = 175.402(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.2254e-01 1.L7 CA = 54.331(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.4507e-01 1.L7 CB = 43.477(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.3477e-01 1.L7 CG = 26.807(D), Expected = 26.78, Std = 1.1000, ChiSquare = 9.8042e-01 1.L7 CD1 = 25.17(D), Expected = 24.72, Std = 1.5900, ChiSquare = 7.7716e-01 1.L7 CD2 = 22.316(D), Expected = 24.05, Std = 1.7000, ChiSquare = 3.0773e-01 1.L7 H = 7.82(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.2819e-01 1.L7 HA = 4.42(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.3151e-01 1.L7 HB2 = 1.68(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.3688e-01 1.L7 HB3 = 1.051(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.9265e-01 1.L7 HG = 1.592(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.0376e-01 1.L7 HD11 = 0.815(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1643e-01 1.L7 HD12 = 0.815(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1643e-01 1.L7 HD13 = 0.815(D), Expected = 0.75, Std = 0.2800, ChiSquare = 8.1643e-01 1.L7 HD21 = 0.544(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.2128e-01 1.L7 HD22 = 0.544(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.2128e-01 1.L7 HD23 = 0.544(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.2128e-01 1.L7 N = 123.475(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.7880e-01 1.C8 C = 176.369(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.9302e-01 1.C8 CA = 60.16(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.7646e-01 1.C8 CB = 32.053(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.4204e-01 1.C8 H = 8.681(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.6405e-01 1.C8 HA = 3.986(D), Expected = 4.66, Std = 0.5500, ChiSquare = 2.2040e-01 1.C8 HB2 = 3.474(D), Expected = 2.96, Std = 0.4400, ChiSquare = 2.4273e-01 1.C8 HB3 = 2.941(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.1172e-01 1.C8 N = 121.211(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.2248e-01 1.G9 C = 177.243(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.2790e-02 1.G9 CA = 46.488(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.9574e-01 1.G9 H = 9.517(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.7827e-02 1.G9 HA2 = 4.21(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.1657e-01 1.G9 HA3 = 3.842(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.7544e-01 1.G9 N = 117.703(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.7921e-02 1.V10 C = 173.473(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.5848e-01 1.V10 CA = 64.787(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.2189e-01 1.V10 CB = 32.701(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.8707e-01 1.V10 CG1 = 21.612(D), Expected = 21.49, Std = 1.3600, ChiSquare = 9.2852e-01 1.V10 CG2 = 21.539(D), Expected = 21.26, Std = 1.5600, ChiSquare = 8.5806e-01 1.V10 H = 9.173(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.8753e-01 1.V10 HA = 4.173(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.7662e-01 1.V10 HB = 2.273(D), Expected = 1.98, Std = 0.3200, ChiSquare = 3.5986e-01 1.V10 HG11 = 1.029(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.4404e-01 1.V10 HG12 = 1.029(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.4404e-01 1.V10 HG13 = 1.029(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.4404e-01 1.V10 HG21 = 0.955(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.7987e-01 1.V10 HG22 = 0.955(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.7987e-01 1.V10 HG23 = 0.955(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.7987e-01 1.V10 N = 122.967(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.8737e-01 1.C11 C = 176.335(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.0344e-01 1.C11 CA = 59.518(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.1454e-01 1.C11 CB = 32.011(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.3648e-01 1.C11 H = 8.515(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.5200e-01 1.C11 HA = 4.811(D), Expected = 4.66, Std = 0.5500, ChiSquare = 7.8367e-01 1.C11 HB2 = 3.129(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.0091e-01 1.C11 HB3 = 2.977(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.4999e-01 1.C11 N = 118.853(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.7654e-01 1.G12 C = 177.026(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.3206e-02 1.G12 CA = 46.906(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4556e-01 1.G12 H = 7.39(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.4813e-01 1.G12 HA2 = 4.096(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.3345e-01 1.G12 HA3 = 4.096(D), Expected = 3.90, Std = 0.3700, ChiSquare = 5.9630e-01 1.G12 N = 110.571(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.1590e-01 1.I13 C = 173.968(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.2698e-01 1.I13 CA = 62.354(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.8131e-01 1.I13 CB = 40.93(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.5486e-01 1.I13 CG1 = 27.205(D), Expected = 27.71, Std = 1.6800, ChiSquare = 7.6372e-01 1.I13 CG2 = 17.696(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.0285e-01 1.I13 CD1 = 13.389(D), Expected = 13.43, Std = 1.6700, ChiSquare = 9.8041e-01 1.I13 H = 8.094(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.8445e-01 1.I13 HA = 4.533(D), Expected = 4.18, Std = 0.5600, ChiSquare = 5.2846e-01 1.I13 HB = 2.097(D), Expected = 1.78, Std = 0.2900, ChiSquare = 2.7435e-01 1.I13 HG12 = 1.522(D), Expected = 1.28, Std = 0.4000, ChiSquare = 5.4518e-01 1.I13 HG13 = 1.167(D), Expected = 1.19, Std = 0.4100, ChiSquare = 9.5526e-01 1.I13 HG21 = 0.962(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7702e-01 1.I13 HG22 = 0.962(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7702e-01 1.I13 HG23 = 0.962(D), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7702e-01 1.I13 HD11 = 0.897(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5429e-01 1.I13 HD12 = 0.897(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5429e-01 1.I13 HD13 = 0.897(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5429e-01 1.I13 N = 115.63(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.7315e-01 1.K14 Typing: Suspicious 1.K14 CA = 54.727(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.1228e-01 1.K14 CB = 28.997(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.3097e-02 1.K14 CG = 25.574(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.4497e-01 1.K14 CD = 35.734(S), Expected = 28.96, Std = 1.0800, ChiSquare = 3.5593e-10 1.K14 HA = 4.635(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.0680e-01 1.K14 HB2 = 1.855(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.6418e-01 1.K14 HB3 = 1.855(D), Expected = 1.74, Std = 0.2700, ChiSquare = 6.7016e-01 1.K14 HG2 = 1.569(D), Expected = 1.37, Std = 0.2600, ChiSquare = 4.4404e-01 1.K14 HG3 = 1.495(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.0456e-01 1.E15 C = 175.309(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.2341e-01 1.E15 CA = 57.059(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.0062e-01 1.E15 CB = 30.517(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.6817e-01 1.E15 CG = 36.723(D), Expected = 36.11, Std = 1.1900, ChiSquare = 6.0646e-01 1.E15 H = 8.729(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.9887e-01 1.E15 HA = 4.316(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.7211e-01 1.E15 HB2 = 1.901(D), Expected = 2.02, Std = 0.2100, ChiSquare = 5.7094e-01 1.E15 HB3 = 1.901(D), Expected = 1.99, Std = 0.2300, ChiSquare = 6.9879e-01 1.E15 HG2 = 2.258(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.5443e-01 1.E15 HG3 = 2.258(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.7099e-01 1.E15 N = 122.371(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.2499e-01 1.F16 C = 176.102(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.3181e-01 1.F16 CA = 57.624(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.5917e-01 1.F16 CB = 39.665(D), Expected = 39.99, Std = 2.0900, ChiSquare = 8.7643e-01 1.F16 CD1 = 132.823(D), Expected = 131.58, Std = 1.1800, ChiSquare = 2.9216e-01 1.F16 CE1 = 130.901(D), Expected = 130.71, Std = 1.3000, ChiSquare = 8.8319e-01 1.F16 H = 8.407(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.4795e-01 1.F16 HA = 3.964(D), Expected = 4.63, Std = 0.5700, ChiSquare = 2.4264e-01 1.F16 HB2 = 3.021(D), Expected = 3.00, Std = 0.3700, ChiSquare = 9.5474e-01 1.F16 HB3 = 2.573(D), Expected = 2.93, Std = 0.4000, ChiSquare = 3.7213e-01 1.F16 HD1 = 7.182(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.9391e-01 1.F16 HD2 = 7.182(D), Expected = 7.06, Std = 0.3100, ChiSquare = 6.9391e-01 1.F16 HE1 = 7.18(D), Expected = 7.08, Std = 0.3100, ChiSquare = 7.4701e-01 1.F16 HE2 = 7.18(D), Expected = 7.08, Std = 0.3200, ChiSquare = 7.5466e-01 1.F16 N = 120.479(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.9446e-01 1.K17 C = 172.532(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.9976e-02 1.K17 CA = 56.717(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.1565e-01 1.K17 CB = 36.794(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.4485e-02 1.K17 CG = 24.452(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.9830e-01 1.K17 CD = 28.9(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.5570e-01 1.K17 CE = 42.206(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.9997e-01 1.K17 H = 8.636(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.5728e-01 1.K17 HA = 3.918(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.2371e-01 1.K17 HB2 = 1.113(D), Expected = 1.78, Std = 0.2500, ChiSquare = 7.6304e-03 1.K17 HB3 = 1.113(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.0221e-02 1.K17 HG2 = 1.009(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.6500e-01 1.K17 HG3 = 0.863(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.1985e-02 1.K17 HD2 = 1.473(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.3346e-01 1.K17 HD3 = 1.473(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.6376e-01 1.K17 HE2 = 2.87(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.9243e-01 1.K17 HE3 = 2.87(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.4148e-01 1.K17 N = 119.32(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4632e-01 1.Y18 C = 174.48(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.4386e-01 1.Y18 CA = 56.477(D), Expected = 58.13, Std = 2.5100, ChiSquare = 5.1017e-01 1.Y18 CB = 41.109(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.0753e-01 1.Y18 CD1 = 133.512(D), Expected = 132.77, Std = 1.1700, ChiSquare = 5.2596e-01 1.Y18 CE1 = 117.655(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.1724e-01 1.Y18 H = 8.483(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.2331e-01 1.Y18 HA = 4.962(D), Expected = 4.63, Std = 0.5600, ChiSquare = 5.5328e-01 1.Y18 HB2 = 3.05(D), Expected = 2.91, Std = 0.3700, ChiSquare = 7.0515e-01 1.Y18 HB3 = 2.873(D), Expected = 2.84, Std = 0.3900, ChiSquare = 9.3257e-01 1.Y18 HD1 = 6.97(D), Expected = 6.93, Std = 0.3000, ChiSquare = 8.9393e-01 1.Y18 HD2 = 6.97(D), Expected = 6.93, Std = 0.3000, ChiSquare = 8.9393e-01 1.Y18 HE1 = 6.684(D), Expected = 6.70, Std = 0.2300, ChiSquare = 9.4454e-01 1.Y18 HE2 = 6.684(D), Expected = 6.71, Std = 0.2300, ChiSquare = 9.1000e-01 1.Y18 N = 119.016(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.2027e-01 1.K19 C = 174.626(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.1393e-01 1.K19 CA = 54.979(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.7030e-01 1.K19 CB = 35.614(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.1262e-01 1.K19 CG = 24.969(D), Expected = 24.89, Std = 1.1300, ChiSquare = 9.4426e-01 1.K19 CD = 29.624(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.3868e-01 1.K19 CE = 42.12(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.7910e-01 1.K19 H = 8.561(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.3636e-01 1.K19 HA = 4.86(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.7995e-01 1.K19 HB2 = 1.562(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.8321e-01 1.K19 HB3 = 1.562(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.0973e-01 1.K19 HG2 = 1.263(D), Expected = 1.37, Std = 0.2600, ChiSquare = 6.8068e-01 1.K19 HG3 = 1.131(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.3413e-01 1.K19 HD2 = 1.591(D), Expected = 1.61, Std = 0.2200, ChiSquare = 9.3118e-01 1.K19 HD3 = 1.591(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.6737e-01 1.K19 HE2 = 2.847(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.0082e-01 1.K19 HE3 = 2.847(D), Expected = 2.91, Std = 0.2000, ChiSquare = 7.5276e-01 1.K19 N = 120.639(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.1319e-01 1.C20 CA = 56.578(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.0507e-01 1.C20 CB = 30.532(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.4458e-01 1.C20 HA = 4.614(D), Expected = 4.66, Std = 0.5500, ChiSquare = 9.3335e-01 1.C20 HB2 = 3.116(D), Expected = 2.96, Std = 0.4400, ChiSquare = 7.2293e-01 1.C20 HB3 = 3.116(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.2321e-01 1.P21 CA = 64.307(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.2038e-01 1.P21 CB = 32.521(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.6960e-01 1.P21 CG = 27.458(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.9161e-01 1.P21 CD = 51.358(D), Expected = 50.32, Std = 0.9900, ChiSquare = 2.9442e-01 1.P21 HA = 4.365(D), Expected = 4.40, Std = 0.3300, ChiSquare = 9.1553e-01 1.P21 HB2 = 2.376(D), Expected = 2.08, Std = 0.3500, ChiSquare = 3.9771e-01 1.P21 HB3 = 1.907(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.9615e-01 1.P21 HG2 = 2.123(D), Expected = 1.93, Std = 0.3100, ChiSquare = 5.3356e-01 1.P21 HG3 = 2.013(D), Expected = 1.90, Std = 0.3300, ChiSquare = 7.3203e-01 1.P21 HD2 = 4.092(D), Expected = 3.65, Std = 0.3500, ChiSquare = 2.0664e-01 1.P21 HD3 = 4.092(D), Expected = 3.61, Std = 0.3900, ChiSquare = 2.1650e-01 1.R22 C = 176.802(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.4688e-01 1.R22 CA = 57.648(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.0388e-01 1.R22 CB = 31.745(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.6797e-01 1.R22 CG = 27.944(D), Expected = 27.21, Std = 1.2000, ChiSquare = 5.4076e-01 1.R22 CD = 43.075(D), Expected = 43.16, Std = 0.8800, ChiSquare = 9.2305e-01 1.R22 HA = 4.286(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.7572e-01 1.R22 HB2 = 1.677(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.7557e-01 1.R22 HB3 = 1.579(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.1800e-01 1.R22 HG2 = 1.56(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.7046e-01 1.R22 HG3 = 1.56(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.4502e-01 1.R22 HD2 = 3.469(D), Expected = 3.12, Std = 0.2400, ChiSquare = 1.4590e-01 1.R22 HD3 = 3.326(D), Expected = 3.10, Std = 0.2600, ChiSquare = 3.8472e-01 1.C23 C = 176.205(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.4433e-01 1.C23 CA = 58.642(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.1820e-01 1.C23 CB = 32.047(D), Expected = 32.49, Std = 6.0100, ChiSquare = 9.4124e-01 1.C23 H = 7.821(D), Expected = 8.39, Std = 0.6700, ChiSquare = 3.9574e-01 1.C23 HA = 4.973(D), Expected = 4.66, Std = 0.5500, ChiSquare = 5.6929e-01 1.C23 HB2 = 3.296(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.4508e-01 1.C23 HB3 = 2.802(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.4829e-01 1.C23 N = 117.499(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.6485e-01 1.L24 C = 175.579(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.7608e-01 1.L24 CA = 57.136(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.7663e-01 1.L24 CB = 38.886(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.8565e-02 1.L24 CG = 27.57(D), Expected = 26.78, Std = 1.1000, ChiSquare = 4.7265e-01 1.L24 CD1 = 25.067(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.2724e-01 1.L24 CD2 = 22.768(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.5078e-01 1.L24 H = 7.899(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.1059e-01 1.L24 HA = 4.107(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.5041e-01 1.L24 HB2 = 2.116(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.3669e-01 1.L24 HB3 = 1.58(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.6763e-01 1.L24 HG = 1.411(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.6418e-01 1.L24 HD11 = 0.852(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1564e-01 1.L24 HD12 = 0.852(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1564e-01 1.L24 HD13 = 0.852(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.1564e-01 1.L24 HD21 = 0.797(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1729e-01 1.L24 HD22 = 0.797(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1729e-01 1.L24 HD23 = 0.797(D), Expected = 0.73, Std = 0.2900, ChiSquare = 8.1729e-01 1.L24 N = 117.65(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.8037e-01 1.V25 C = 176.347(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.0199e-01 1.V25 CA = 65.062(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.6849e-01 1.V25 CB = 31.549(D), Expected = 32.73, Std = 1.7900, ChiSquare = 5.0940e-01 1.V25 CG1 = 24.648(D), Expected = 21.49, Std = 1.3600, ChiSquare = 2.0230e-02 1.V25 CG2 = 20.227(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.0786e-01 1.V25 H = 8.285(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.9405e-01 1.V25 HA = 3.73(D), Expected = 4.19, Std = 0.5800, ChiSquare = 4.2772e-01 1.V25 HB = 1.45(D), Expected = 1.98, Std = 0.3200, ChiSquare = 9.7671e-02 1.V25 HG11 = 0.999(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.1569e-01 1.V25 HG12 = 0.999(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.1569e-01 1.V25 HG13 = 0.999(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.1569e-01 1.V25 HG21 = 0.341(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.0115e-01 1.V25 HG22 = 0.341(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.0115e-01 1.V25 HG23 = 0.341(D), Expected = 0.80, Std = 0.2800, ChiSquare = 1.0115e-01 1.V25 N = 123.023(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.7832e-01 1.Q26 C = 175.193(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.6677e-01 1.Q26 CA = 54.051(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.3915e-01 1.Q26 CB = 29.549(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.4363e-01 1.Q26 CG = 34.209(D), Expected = 33.76, Std = 1.1100, ChiSquare = 6.8584e-01 1.Q26 H = 8.579(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.4287e-01 1.Q26 HA = 5.193(D), Expected = 4.27, Std = 0.4400, ChiSquare = 3.5929e-02 1.Q26 HB2 = 1.679(D), Expected = 2.05, Std = 0.2500, ChiSquare = 1.3781e-01 1.Q26 HB3 = 1.539(D), Expected = 2.02, Std = 0.2800, ChiSquare = 8.5823e-02 1.Q26 HG2 = 2.2(D), Expected = 2.32, Std = 0.2700, ChiSquare = 6.5672e-01 1.Q26 HG3 = 1.696(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.0533e-02 1.Q26 HE21 = 6.382(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.6564e-02 1.Q26 N = 128.514(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.6595e-02 1.Q26 NE2 = 109.282(D), Expected = 111.87, Std = 1.7200, ChiSquare = 1.3241e-01 1.T27 C = 175.958(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.2043e-01 1.T27 CA = 59.429(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.8121e-01 1.T27 CB = 73.998(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.8342e-03 1.T27 CG2 = 22.667(D), Expected = 21.55, Std = 1.1100, ChiSquare = 3.1427e-01 1.T27 H = 9.234(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.0888e-01 1.T27 HA = 6.627(S), Expected = 4.46, Std = 0.4800, ChiSquare = 6.3441e-06 1.T27 HB = 4.333(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.2135e-01 1.T27 HG21 = 1.015(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8680e-01 1.T27 HG22 = 1.015(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8680e-01 1.T27 HG23 = 1.015(D), Expected = 1.14, Std = 0.2300, ChiSquare = 5.8680e-01 1.T27 N = 112.072(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.8091e-01 1.C28 C = 177.213(D), Expected = 174.95, Std = 2.0700, ChiSquare = 2.7429e-01 1.C28 CA = 60.01(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.0759e-01 1.C28 CB = 35.179(D), Expected = 32.49, Std = 6.0100, ChiSquare = 6.5457e-01 1.C28 H = 9.478(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.0440e-01 1.C28 HB2 = 3.203(D), Expected = 2.96, Std = 0.4400, ChiSquare = 5.8076e-01 1.C28 HB3 = 2.677(D), Expected = 2.89, Std = 0.4600, ChiSquare = 6.4333e-01 1.C28 N = 121.322(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.0392e-01 1.S29 C = 174.806(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.1389e-01 1.S29 CA = 57.56(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.7522e-01 1.S29 CB = 64.875(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.6762e-01 1.S29 H = 7.421(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.4541e-01 1.S29 HA = 5.045(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.5780e-01 1.S29 HB2 = 4.41(D), Expected = 3.88, Std = 0.2500, ChiSquare = 3.4006e-02 1.S29 HB3 = 4.313(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.6379e-02 1.S29 N = 111.216(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.5025e-01 1.L30 CA = 57.797(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.0675e-01 1.L30 CB = 40.998(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8526e-01 1.L30 CG = 27.26(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.6257e-01 1.L30 CD1 = 24.339(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.1062e-01 1.L30 CD2 = 23.319(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.6720e-01 1.L30 HA = 4.019(D), Expected = 4.32, Std = 0.4700, ChiSquare = 5.2190e-01 1.L30 HB2 = 1.766(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.4636e-01 1.L30 HB3 = 1.587(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.5236e-01 1.L30 HG = 1.643(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.8693e-01 1.L30 HD11 = 0.914(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5807e-01 1.L30 HD12 = 0.914(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5807e-01 1.L30 HD13 = 0.914(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.5807e-01 1.L30 HD21 = 0.703(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2582e-01 1.L30 HD22 = 0.703(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2582e-01 1.L30 HD23 = 0.703(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.2582e-01 1.E31 C = 179.56(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.6774e-01 1.E31 CA = 60.929(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.4205e-02 1.E31 CB = 28.926(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.2854e-01 1.E31 CG = 36.901(D), Expected = 36.11, Std = 1.1900, ChiSquare = 5.0624e-01 1.E31 H = 8.875(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.5563e-01 1.E31 HA = 4.039(D), Expected = 4.25, Std = 0.4100, ChiSquare = 6.0681e-01 1.E31 HB2 = 2.227(D), Expected = 2.02, Std = 0.2100, ChiSquare = 3.2427e-01 1.E31 HB3 = 2.005(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.4800e-01 1.E31 HG2 = 2.461(D), Expected = 2.27, Std = 0.2100, ChiSquare = 3.6307e-01 1.E31 HG3 = 2.282(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.8435e-01 1.E31 N = 119.798(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.0214e-01 1.C32 C = 179.893(D), Expected = 174.95, Std = 2.0700, ChiSquare = 1.6944e-02 1.C32 CA = 66.081(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.9458e-02 1.C32 CB = 30.949(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.9764e-01 1.C32 H = 8.116(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.8257e-01 1.C32 HA = 4.249(D), Expected = 4.66, Std = 0.5500, ChiSquare = 4.5490e-01 1.C32 HB2 = 3.018(D), Expected = 2.96, Std = 0.4400, ChiSquare = 8.9513e-01 1.C32 HB3 = 2.856(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.4108e-01 1.C32 N = 120.451(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.5171e-01 1.S33 C = 178.198(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.7504e-02 1.S33 CA = 63.184(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.1043e-02 1.S33 H = 8.666(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.1296e-01 1.S33 N = 117.222(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.8900e-01 1.K34 C = 177.28(D), Expected = 176.64, Std = 2.0000, ChiSquare = 7.4897e-01 1.K34 CA = 60.302(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.2760e-01 1.K34 CB = 32.209(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.4412e-01 1.K34 CG = 25.557(D), Expected = 24.89, Std = 1.1300, ChiSquare = 5.5501e-01 1.K34 CD = 29.606(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.4974e-01 1.K34 H = 8.541(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.5855e-01 1.K34 HA = 3.991(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.2602e-01 1.K34 HB2 = 1.981(D), Expected = 1.78, Std = 0.2500, ChiSquare = 4.2140e-01 1.K34 HB3 = 1.981(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.7208e-01 1.K34 HG2 = 1.608(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.5999e-01 1.K34 HG3 = 1.439(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.5059e-01 1.K34 HD2 = 1.685(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.3317e-01 1.K34 HD3 = 1.685(D), Expected = 1.60, Std = 0.2200, ChiSquare = 6.9923e-01 1.K34 N = 122.734(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.5510e-01 1.K35 C = 179.333(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.7814e-01 1.K35 CA = 59.299(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.8564e-01 1.K35 CB = 32.593(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1187e-01 1.K35 CG = 25.748(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.4768e-01 1.K35 CD = 29.383(D), Expected = 28.96, Std = 1.0800, ChiSquare = 6.9530e-01 1.K35 CE = 42.29(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.2569e-01 1.K35 H = 7.932(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.6720e-01 1.K35 HA = 4.134(D), Expected = 4.27, Std = 0.4400, ChiSquare = 7.5725e-01 1.K35 HB2 = 2.02(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.3706e-01 1.K35 HB3 = 1.929(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.8393e-01 1.K35 HG2 = 1.614(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.4801e-01 1.K35 HG3 = 1.442(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.4248e-01 1.K35 HD2 = 1.671(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.8157e-01 1.K35 HD3 = 1.671(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.4690e-01 1.K35 HE2 = 2.949(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.7869e-01 1.K35 HE3 = 2.949(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.4539e-01 1.K35 N = 119.963(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.7309e-01 1.H36 C = 178.772(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.3806e-02 1.H36 CA = 58.398(D), Expected = 56.52, Std = 2.3100, ChiSquare = 4.1623e-01 1.H36 CB = 27.396(D), Expected = 30.24, Std = 2.0700, ChiSquare = 1.6947e-01 1.H36 CD2 = 120.098(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.0875e-01 1.H36 CE1 = 141.034(D), Expected = 137.71, Std = 2.1200, ChiSquare = 1.1690e-01 1.H36 H = 8.426(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.8445e-01 1.H36 HA = 4.302(D), Expected = 4.61, Std = 0.4300, ChiSquare = 4.7382e-01 1.H36 HB2 = 3.369(D), Expected = 3.10, Std = 0.3600, ChiSquare = 4.5493e-01 1.H36 HB3 = 3.147(D), Expected = 3.04, Std = 0.3800, ChiSquare = 7.7827e-01 1.H36 HD2 = 7.059(D), Expected = 7.00, Std = 0.4300, ChiSquare = 8.9087e-01 1.H36 HE1 = 8.033(D), Expected = 7.95, Std = 0.4800, ChiSquare = 8.6272e-01 1.H36 N = 118.699(D), Expected = 119.69, Std = 4.0000, ChiSquare = 8.0433e-01 1.H36 ND1 = 216.421(D), Expected = 195.02, Std = 18.5100, ChiSquare = 2.4761e-01 1.H36 NE2 = 174.615(D), Expected = 182.41, Std = 14.4000, ChiSquare = 5.8829e-01 1.K37 CA = 60.169(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.4342e-01 1.K37 CB = 32.235(D), Expected = 32.79, Std = 1.7800, ChiSquare = 7.5519e-01 1.K37 CG = 25.415(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.4222e-01 1.K37 CD = 29.801(D), Expected = 28.96, Std = 1.0800, ChiSquare = 4.3615e-01 1.K37 CE = 42.215(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.9185e-01 1.K37 HA = 3.638(D), Expected = 4.27, Std = 0.4400, ChiSquare = 1.5090e-01 1.K37 HB2 = 1.9(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.3123e-01 1.K37 HB3 = 1.9(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.5345e-01 1.K37 HG2 = 1.659(D), Expected = 1.37, Std = 0.2600, ChiSquare = 2.6634e-01 1.K37 HG3 = 1.205(D), Expected = 1.35, Std = 0.2800, ChiSquare = 6.0456e-01 1.K37 HD2 = 1.673(D), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7460e-01 1.K37 HD3 = 1.673(D), Expected = 1.60, Std = 0.2200, ChiSquare = 7.4003e-01 1.K37 HE2 = 2.945(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.9532e-01 1.K37 HE3 = 2.945(D), Expected = 2.91, Std = 0.2000, ChiSquare = 8.6108e-01 1.T38 CA = 64.364(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.0778e-01 1.T38 CB = 69.192(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.4135e-01 1.T38 CG2 = 22.056(D), Expected = 21.55, Std = 1.1100, ChiSquare = 6.4849e-01 1.T38 HA = 4.106(D), Expected = 4.46, Std = 0.4800, ChiSquare = 4.6082e-01 1.T38 HB = 4.173(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.9275e-01 1.T38 HG21 = 1.257(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1097e-01 1.T38 HG22 = 1.257(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1097e-01 1.T38 HG23 = 1.257(D), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1097e-01 1.R39 CA = 59.034(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.2704e-01 1.R39 CB = 31.467(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.7512e-01 1.R39 CG = 26.104(D), Expected = 27.21, Std = 1.2000, ChiSquare = 3.5670e-01 1.R39 CD = 43.861(D), Expected = 43.16, Std = 0.8800, ChiSquare = 4.2569e-01 1.R39 HA = 4.05(D), Expected = 4.30, Std = 0.4600, ChiSquare = 5.8680e-01 1.R39 HB2 = 1.86(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.9544e-01 1.R39 HB3 = 1.86(D), Expected = 1.76, Std = 0.2800, ChiSquare = 7.2098e-01 1.R39 HG2 = 1.83(D), Expected = 1.57, Std = 0.2700, ChiSquare = 3.3557e-01 1.R39 HG3 = 1.647(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.1215e-01 1.R39 HD2 = 3.318(D), Expected = 3.12, Std = 0.2400, ChiSquare = 4.0937e-01 1.R39 HD3 = 3.01(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.2923e-01 1.D40 C = 177.616(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.8714e-01 1.D40 CA = 54.135(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.8455e-01 1.D40 CB = 40.36(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.4822e-01 1.D40 H = 8.011(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.0619e-01 1.D40 N = 113.984(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.4178e-02 1.N41 C = 175.772(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.7913e-01 1.N41 CA = 54.024(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.9683e-01 1.N41 CB = 37.225(D), Expected = 38.69, Std = 1.6900, ChiSquare = 3.8602e-01 1.N41 H = 7.474(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.6925e-01 1.N41 HA = 4.342(D), Expected = 4.67, Std = 0.3600, ChiSquare = 3.6224e-01 1.N41 HB2 = 3.072(D), Expected = 2.81, Std = 0.3100, ChiSquare = 3.9802e-01 1.N41 HB3 = 2.668(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.0376e-01 1.N41 HD21 = 7.479(D), Expected = 7.35, Std = 0.4800, ChiSquare = 7.8812e-01 1.N41 HD22 = 6.736(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.0966e-01 1.N41 N = 117.891(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.9655e-01 1.N41 ND2 = 111.992(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.3392e-01 1.C42 C = 173.534(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.9394e-01 1.C42 CA = 58.346(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.8898e-01 1.C42 CB = 30.842(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.8392e-01 1.C42 H = 7.696(D), Expected = 8.39, Std = 0.6700, ChiSquare = 3.0029e-01 1.C42 HA = 4.511(D), Expected = 4.66, Std = 0.5500, ChiSquare = 7.8646e-01 1.C42 HB2 = 2.456(D), Expected = 2.96, Std = 0.4400, ChiSquare = 2.5202e-01 1.C42 HB3 = 2.239(D), Expected = 2.89, Std = 0.4600, ChiSquare = 1.5700e-01 1.C42 N = 120.336(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.7146e-01 1.S43 C = 175.553(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.8751e-01 1.S43 CA = 59.143(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.3808e-01 1.S43 CB = 64.057(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.6214e-01 1.S43 H = 8.471(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.4614e-01 1.S43 HA = 4.306(D), Expected = 4.48, Std = 0.4000, ChiSquare = 6.6356e-01 1.S43 HB2 = 3.97(D), Expected = 3.88, Std = 0.2500, ChiSquare = 7.1885e-01 1.S43 HB3 = 3.904(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.4148e-01 1.S43 N = 121.737(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.2107e-01 1.G44 CA = 45.91(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.7601e-01 1.G44 HA2 = 4.098(D), Expected = 3.97, Std = 0.3700, ChiSquare = 7.2938e-01 1.G44 HA3 = 3.954(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.8396e-01 1.Q45 C = 173.004(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.0003e-02 1.Q45 CA = 55.08(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.8627e-01 1.Q45 CB = 30.613(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.3429e-01 1.Q45 H = 8.011(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.2316e-01 1.Q45 HB2 = 2.058(D), Expected = 2.05, Std = 0.2500, ChiSquare = 9.7447e-01 1.Q45 HB3 = 1.9(D), Expected = 2.02, Std = 0.2800, ChiSquare = 6.6823e-01 1.Q45 HE21 = 7.432(D), Expected = 7.24, Std = 0.4500, ChiSquare = 6.6962e-01 1.Q45 HE22 = 6.8(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.1707e-01 1.Q45 N = 118.668(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.3427e-01 1.Q45 NE2 = 111.934(D), Expected = 111.87, Std = 1.7200, ChiSquare = 9.7032e-01 1.T46 CB = 69.631(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.5157e-01 1.T46 CG2 = 21.749(D), Expected = 21.55, Std = 1.1100, ChiSquare = 8.5772e-01 1.T46 HB = 4.214(D), Expected = 4.17, Std = 0.3300, ChiSquare = 8.9393e-01 1.T46 HG21 = 1.136(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8612e-01 1.T46 HG22 = 1.136(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8612e-01 1.T46 HG23 = 1.136(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.8612e-01 1.H47 CA = 55.501(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.5912e-01 1.H47 CB = 30.54(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.8477e-01 1.H47 HB2 = 1.874(S), Expected = 3.10, Std = 0.3600, ChiSquare = 6.6030e-04 1.D48 C = 173.797(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.3690e-01 1.D48 CA = 56.043(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.0509e-01 1.D48 H = 8.156(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.9061e-01 1.D48 N = 127.049(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.7363e-02