Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> N 0.34 D 0.33 L 0.13 F 0.1 C 0.07 C Shift Assignments>> C :: 172.190 CA :: 53.634 CB :: 39.916 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>> HA :: 4.197(D) HB2 :: 2.641(D) HB3 :: 2.783(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) 1.E2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 C 0.37 K 0.15 C Shift Assignments>> C :: 175.803 CA :: 56.209 CB :: 29.850 CG :: 35.745 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 :: 8.706(D) HA :: 4.358(D) HB2 :: 2.013(D) HB3 :: 1.864(D) HG2 :: 2.212(D) HG3 :: 2.212(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.817(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 172.835 CA :: 59.817 CB :: 69.665 CG2 :: 21.442 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 :: 8.244(D) HA :: 4.338(D) HB :: 4.019(D) HG21 :: 1.125(D) HG22 :: 1.125(D) HG23 :: 1.125(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.243(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.598 CA :: 63.192 CB :: 31.970 CG :: 27.136 CD :: 50.587 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 :: 4.282(D) HB2 :: 1.830(D) HB3 :: 2.077(D) HG2 :: 1.694(D) HG3 :: 1.756(D) HD2 :: 3.230(D) HD3 :: 3.252(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.D5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.22 N 0.13 F 0.12 K 0.08 C 0.07 C Shift Assignments>> C :: 175.799 CA :: 54.571 CB :: 40.871 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 :: 8.340(D) HA :: 4.424(D) HB2 :: 2.533(D) HB3 :: 2.642(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 :: 119.903(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 C 0.36 K 0.16 C Shift Assignments>> C :: 175.055 CA :: 55.350 CB :: 29.968 CG :: 35.613 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 :: 7.971(D) HA :: 4.358(D) HB2 :: 1.851(D) HB3 :: 2.012(D) HG2 :: 2.221 HG3 :: 2.221(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 :: 119.711(D) Ave N Shift Values>> N :: 120.67(3.48) 1.C7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 D 0.2 R 0.19 K 0.13 F 0.06 C 0.04 N 0.01 G 0.01 C Shift Assignments>> C :: 172.839 CA :: 54.617 CB :: 42.642 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.989(D) HA :: 4.690(D) HB2 :: 2.936(D) HB3 :: 2.936(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 :: 117.989(D) Ave N Shift Values>> N :: 120.17(4.64) 1.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.63 C 0.36 C Shift Assignments>> C :: 174.649 CA :: 62.937 CB :: 32.814 CG1 :: 21.575 CG2 :: 23.703 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 :: 8.805(D) HA :: 4.066(D) HB :: 1.844(D) HG11 :: 1.005(D) HG12 :: 1.005(D) HG13 :: 1.005(D) HG21 :: 1.003(D) HG22 :: 1.003(D) HG23 :: 1.003(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 :: 122.497(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 174.716 CA :: 61.177 CB :: 70.530 CG2 :: 22.440 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 :: 8.109(D) HA :: 4.043(D) HB :: 4.414(D) HG21 :: 1.199(D) HG22 :: 1.199(D) HG23 :: 1.199(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 :: 116.779(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.47 C 0.46 G 0.06 C Shift Assignments>> C :: 177.200 CA :: 58.423 CB :: 30.553 CG :: 26.994 CD :: 43.287 CZ :: 159.406 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 :: 8.015(D) HA :: 3.601(D) HB2 :: 1.653(D) HB3 :: 1.723(D) HG2 :: 1.482(D) HG3 :: 1.559(D) HD2 :: 3.130(D) HD3 :: 3.215(D) HE :: 7.264(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 :: 118.142(D) NE :: 83.655(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.G11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.74 L 0.15 R 0.03 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 173.683 CA :: 44.957 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.748(D) HA2 :: 4.208(D) HA3 :: 3.610(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.190(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.44 C 0.07 C Shift Assignments>> C :: 173.667 CA :: 52.642 CB :: 40.975 CG :: 177.097 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 :: 7.630(D) HA :: 4.946(D) HB2 :: 2.747(D) HB3 :: 2.818(D) HD21 :: 6.926(D) HD22 :: 6.830(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.840(D) ND2 :: 115.064(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.64 C 0.35 C Shift Assignments>> C :: 173.612 CA :: 58.699 CB :: 39.655 CD1 :: 132.644 CD2 :: 132.644 CE1 :: 131.559 CE2 :: 131.559 CZ :: 129.685 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 :: 8.188(D) HA :: 4.664(D) HB2 :: 2.778(D) HB3 :: 3.149(D) HD1 :: 7.179(D) HD2 :: 7.179(D) HE1 :: 7.178(D) HE2 :: 7.178(D) HZ :: 7.176(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.048(D) Ave N Shift Values>> N :: 120.45(4.18) 1.C14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.91 L 0.04 C 0.03 C Shift Assignments>> CA :: 51.950 CB :: 46.989 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.976(D) HA :: 4.464(D) HB2 :: 2.762(D) HB3 :: 2.913(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 :: 121.318(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.97 C 0.01 C Shift Assignments>> C :: 175.840 CA :: 50.869 CB :: 19.796 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 3.938(D) HB1 :: 0.981(D) HB2 :: 0.981(D) HB3 :: 0.981(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.T16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.85 C 0.14 C Shift Assignments>> C :: 175.840 CA :: 60.997 CB :: 69.171 CG2 :: 22.021 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 :: 8.062(D) HA :: 4.154(D) HB :: 4.129(D) HG21 :: 1.215(D) HG22 :: 1.215(D) HG23 :: 1.215(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.768(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 177.532 CA :: 64.512 CB :: 31.667 CG :: 27.480 CD :: 51.460 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 :: 4.142(D) HB2 :: 1.761(D) HB3 :: 1.887(D) HG2 :: 1.875(D) HG3 :: 1.921(D) HD2 :: 3.690(D) HD3 :: 3.626(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.E18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.44 C 0.41 K 0.13 HN Overlap>> 1.C24 1.C24 C Shift Assignments>> C :: 176.625 CA :: 58.200 CB :: 29.196 CG :: 36.088 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 :: 8.730(D) HA :: 4.099(D) HB2 :: 1.936(D) HB3 :: 1.977(D) HG2 :: 2.245(D) HG3 :: 2.245(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 :: 119.412(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.71 C 0.28 C Shift Assignments>> C :: 176.021 CA :: 62.783 CB :: 33.173 CG1 :: 20.896 CG2 :: 20.762 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 :: 7.536(D) HA :: 4.003(D) HB :: 1.861(D) HG11 :: 0.634(D) HG12 :: 0.634(D) HG13 :: 0.634(D) HG21 :: 0.796(D) HG22 :: 0.796(D) HG23 :: 0.796(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 :: 116.702(D) Ave N Shift Values>> N :: 121.14(4.54) 1.H20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.36 H 0.36 C 0.26 C Shift Assignments>> C :: 174.808 CA :: 56.165 CB :: 29.332 CD2 :: 120.564 CE1 :: 136.536 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 :: 8.110(D) HA :: 4.588(D) HB2 :: 3.323(D) HB3 :: 2.947(D) HD2 :: 7.224(D) HE1 :: 8.475(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 :: 117.204(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.66 L 0.18 R 0.06 C 0.04 F 0.02 D 0.01 C Shift Assignments>> C :: 172.507 CA :: 44.772 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.019(D) HA2 :: 3.782(D) HA3 :: 3.947(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.129(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.24 K 0.12 N 0.11 F 0.08 C 0.05 R 0.02 C Shift Assignments>> C :: 175.832 CA :: 53.991 CB :: 41.319 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 :: 8.231(D) HA :: 4.567(D) HB2 :: 2.427(D) HB3 :: 2.779(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 :: 119.236(D) Ave N Shift Values>> N :: 120.65(3.86) 1.W23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.56 C 0.43 C Shift Assignments>> C :: 176.357 CA :: 56.076 CB :: 30.591 CD1 :: 126.745 CE3 :: 120.895 CZ2 :: 114.792 CZ3 :: 121.080 CH2 :: 124.577 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.297(D) HA :: 4.724(D) HB2 :: 2.999(D) HB3 :: 3.427(D) HD1 :: 7.116(D) HE1 :: 9.872 HE3 :: 7.589(D) HZ2 :: 7.376(D) HZ3 :: 7.069(D) HH2 :: 7.138(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 123.132(D) NE1 :: 128.781 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.29 F 0.22 N 0.17 L 0.16 C 0.12 K 0.01 HN Overlap>> 1.E18 1.E18 C Shift Assignments>> C :: 175.551 CA :: 55.464 CB :: 39.903 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.719(D) HA :: 4.932(D) HB2 :: 2.593(D) HB3 :: 2.787(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 :: 119.470(D) Ave N Shift Values>> N :: 120.17(4.64) 1.C25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.26 K 0.15 F 0.1 N 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 175.276 CA :: 54.523 CB :: 41.425 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.296(D) HA :: 4.424(D) HB2 :: 2.491(D) HB3 :: 3.176(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 :: 120.863(D) Ave N Shift Values>> N :: 120.17(4.64) 1.G26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.78 C 0.09 L 0.04 P 0.03 A 0.03 C Shift Assignments>> C :: 174.775 CA :: 47.505 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.649(D) HA2 :: 3.740(D) HA3 :: 3.740(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.080(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.762 CA :: 58.299 CB :: 63.217 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.663(D) HA :: 4.387(D) HB2 :: 3.832(D) HB3 :: 3.983(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 :: 119.919(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.41 C 0.28 R 0.19 G 0.06 A 0.04 C Shift Assignments>> C :: 175.241 CA :: 55.007 CB :: 43.045 CG :: 26.909 CD1 :: 22.882 CD2 :: 26.563 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 :: 7.811(D) HA :: 4.309(D) HB2 :: 1.115(D) HB3 :: 2.053(D) HG :: 1.656(D) HD11 :: 0.675(D) HD12 :: 0.675(D) HD13 :: 0.675(D) HD21 :: 0.814(D) HD22 :: 0.814(D) HD23 :: 0.814(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 :: 122.794(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Duplicate PRTL>> C 0.44 K 0.43 R 0.08 G 0.02 A 0.01 C Shift Assignments>> C :: 175.005 CA :: 53.850 CB :: 36.119 CG :: 24.568 CD :: 28.787 CE :: 42.213 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 :: 9.199(D) HA :: 4.640(D) HB2 :: 1.569(D) HB3 :: 1.569(D) HG2 :: 1.280(D) HG3 :: 1.347(D) HD2 :: 1.570(D) HD3 :: 1.573(D) HE2 :: 2.892(D) HE3 :: 2.892(D) HZ1 :: 7.402(U) HZ2 :: 7.402(U) HZ3 :: 7.402(U) 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 :: 119.183(D) NZ :: 32.532(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.3 D 0.24 C 0.15 L 0.15 N 0.12 K 0.01 C Shift Assignments>> C :: 174.396 CA :: 56.200 CB :: 39.762 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.744(D) HA :: 4.533(D) HB2 :: 2.948(D) HB3 :: 2.743(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.126(D) Ave N Shift Values>> N :: 120.17(4.64) 1.V31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 175.426 CA :: 61.882 CB :: 34.179 CG1 :: 20.502 CG2 :: 20.777 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 :: 8.718(D) HA :: 4.141(D) HB :: 1.763(D) HG11 :: 0.805(D) HG12 :: 0.805(D) HG13 :: 0.805(D) HG21 :: 0.846(D) HG22 :: 0.846(D) HG23 :: 0.846(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 :: 133.102(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.715 CA :: 58.851 CB :: 61.911 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.235(D) HA :: 3.814(D) HB2 :: 3.716(D) HB3 :: 4.075(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 :: 124.769(D) Ave N Shift Values>> N :: 116.28(3.52) 1.N33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 E 0.27 D 0.15 N 0.02 C Shift Assignments>> C :: 174.952 CA :: 56.793 CB :: 37.819 CG :: 180.233 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.543(D) HA :: 4.117(D) HB2 :: 2.818(D) HB3 :: 3.120(D) HD21 :: 6.748(D) HD22 :: 7.775(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 :: 106.953(D) ND2 :: 110.063(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.89 T 0.1 C Shift Assignments>> C :: 174.296 CA :: 58.080 CB :: 66.260 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.723(D) HA :: 5.083(D) HB2 :: 3.393(D) HB3 :: 3.543(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.904(D) Ave N Shift Values>> N :: 116.28(3.52) 1.C35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.26 N 0.26 F 0.2 C 0.13 L 0.12 C Shift Assignments>> C :: 175.094 CA :: 55.121 CB :: 39.430 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.683(D) HA :: 4.999(D) HB2 :: 2.575(D) HB3 :: 2.780(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 :: 121.547(D) Ave N Shift Values>> N :: 120.17(4.64) 1.R36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 R 0.3 G 0.15 C Shift Assignments>> C :: 179.552 CA :: 57.389 CB :: 33.780 CG :: 26.317 CD :: 43.862 CZ :: 159.317 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 :: 9.753(D) HA :: 4.408(D) HB2 :: 1.713(D) HB3 :: 1.888(D) HG2 :: 1.588(D) HG3 :: 1.633(D) HD2 :: 3.025(D) HD3 :: 3.141(D) HE :: 6.802(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 :: 131.626(D) NE :: 85.255(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) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 36 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 36 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 36 #Suspicious: 0 C Shift Results: #Consistent: 146 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 2 #Duplicate: 211 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 1 #Duplicate: 37 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D1 HA = 4.197(D), Expected = 4.59, Std = 0.3200, ChiSquare = 2.1940e-01 1.D1 HB2 = 2.641(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.6124e-01 1.D1 HB3 = 2.783(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.6045e-01 1.E2 H = 8.706(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.2394e-01 1.E2 HA = 4.358(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.9223e-01 1.E2 HB2 = 2.013(D), Expected = 2.02, Std = 0.2100, ChiSquare = 9.7341e-01 1.E2 HB3 = 1.864(D), Expected = 1.99, Std = 0.2300, ChiSquare = 5.8381e-01 1.E2 HG2 = 2.212(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.8240e-01 1.E2 HG3 = 2.212(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.6287e-01 1.E2 N = 120.817(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6631e-01 1.T3 H = 8.244(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.9485e-01 1.T3 HA = 4.338(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.9937e-01 1.T3 HB = 4.019(D), Expected = 4.17, Std = 0.3300, ChiSquare = 6.4726e-01 1.T3 HG21 = 1.125(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 1.T3 HG22 = 1.125(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 1.T3 HG23 = 1.125(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 1.T3 N = 118.243(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.5230e-01 1.P4 HA = 4.282(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.2066e-01 1.P4 HB2 = 1.830(D), Expected = 2.08, Std = 0.3500, ChiSquare = 4.7505e-01 1.P4 HB3 = 2.077(D), Expected = 2.00, Std = 0.3600, ChiSquare = 8.3063e-01 1.P4 HG2 = 1.694(D), Expected = 1.93, Std = 0.3100, ChiSquare = 4.4648e-01 1.P4 HG3 = 1.756(D), Expected = 1.90, Std = 0.3300, ChiSquare = 6.6257e-01 1.P4 HD2 = 3.230(D), Expected = 3.65, Std = 0.3500, ChiSquare = 2.3014e-01 1.P4 HD3 = 3.252(D), Expected = 3.61, Std = 0.3900, ChiSquare = 3.5865e-01 1.D5 H = 8.340(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.5875e-01 1.D5 HA = 4.424(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.0393e-01 1.D5 HB2 = 2.533(D), Expected = 2.72, Std = 0.2600, ChiSquare = 4.7200e-01 1.D5 HB3 = 2.642(D), Expected = 2.66, Std = 0.2800, ChiSquare = 9.4874e-01 1.D5 N = 119.903(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.4655e-01 1.E6 H = 7.971(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.4287e-01 1.E6 HA = 4.358(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.9223e-01 1.E6 HB2 = 1.851(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.2096e-01 1.E6 HB3 = 2.012(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.2380e-01 1.E6 HG3 = 2.221(D), Expected = 2.25, Std = 0.2200, ChiSquare = 8.9513e-01 1.E6 N = 119.711(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.8287e-01 1.C7 H = 7.989(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.4950e-01 1.C7 HA = 4.690(D), Expected = 4.66, Std = 0.5500, ChiSquare = 9.5650e-01 1.C7 HB2 = 2.936(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.5650e-01 1.C7 HB3 = 2.936(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.2034e-01 1.C7 N = 117.989(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.3832e-01 1.V8 H = 8.805(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.4210e-01 1.V8 HA = 4.066(D), Expected = 4.19, Std = 0.5800, ChiSquare = 8.3071e-01 1.V8 HB = 1.844(D), Expected = 1.98, Std = 0.3200, ChiSquare = 6.7084e-01 1.V8 HG11 = 1.005(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.0090e-01 1.V8 HG12 = 1.005(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.0090e-01 1.V8 HG13 = 1.005(D), Expected = 0.83, Std = 0.2600, ChiSquare = 5.0090e-01 1.V8 HG21 = 1.003(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.6845e-01 1.V8 HG22 = 1.003(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.6845e-01 1.V8 HG23 = 1.003(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.6845e-01 1.V8 N = 122.497(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.6502e-01 1.T9 H = 8.109(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.3266e-01 1.T9 HA = 4.043(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.8498e-01 1.T9 HB = 4.414(D), Expected = 4.17, Std = 0.3300, ChiSquare = 4.5967e-01 1.T9 HG21 = 1.199(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.9755e-01 1.T9 HG22 = 1.199(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.9755e-01 1.T9 HG23 = 1.199(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.9755e-01 1.T9 N = 116.779(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.7480e-01 1.R10 H = 8.015(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.1224e-01 1.R10 HA = 3.601(D), Expected = 4.30, Std = 0.4600, ChiSquare = 1.2862e-01 1.R10 HB2 = 1.653(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.1187e-01 1.R10 HB3 = 1.723(D), Expected = 1.76, Std = 0.2800, ChiSquare = 8.9487e-01 1.R10 HG2 = 1.482(D), Expected = 1.57, Std = 0.2700, ChiSquare = 7.4448e-01 1.R10 HG3 = 1.559(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.4776e-01 1.R10 HD2 = 3.130(D), Expected = 3.12, Std = 0.2400, ChiSquare = 9.6676e-01 1.R10 HD3 = 3.215(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.5827e-01 1.R10 HE = 7.264(D), Expected = 7.40, Std = 0.6300, ChiSquare = 8.2909e-01 1.R10 N = 118.142(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.7012e-01 1.R10 NE = 83.655(D), Expected = 84.63, Std = 1.6800, ChiSquare = 5.6167e-01 1.G11 H = 9.748(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.9144e-02 1.G11 HA2 = 4.208(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.2007e-01 1.G11 HA3 = 3.610(D), Expected = 3.90, Std = 0.3700, ChiSquare = 4.3317e-01 1.G11 N = 114.190(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.4282e-01 1.N12 H = 7.630(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.5975e-01 1.N12 HA = 4.946(D), Expected = 4.67, Std = 0.3600, ChiSquare = 4.4328e-01 1.N12 HB2 = 2.747(D), Expected = 2.81, Std = 0.3100, ChiSquare = 8.3896e-01 1.N12 HB3 = 2.818(D), Expected = 2.75, Std = 0.3300, ChiSquare = 8.3674e-01 1.N12 HD21 = 6.926(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.7706e-01 1.N12 HD22 = 6.830(D), Expected = 7.14, Std = 0.4900, ChiSquare = 5.2696e-01 1.N12 N = 118.840(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.8218e-01 1.N12 ND2 = 115.064(D), Expected = 112.75, Std = 2.2300, ChiSquare = 2.9942e-01 1.F13 H = 8.188(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.1119e-01 1.F13 HA = 4.664(D), Expected = 4.63, Std = 0.5700, ChiSquare = 9.5244e-01 1.F13 HB2 = 2.778(D), Expected = 3.00, Std = 0.3700, ChiSquare = 5.4851e-01 1.F13 HB3 = 3.149(D), Expected = 2.93, Std = 0.4000, ChiSquare = 5.8404e-01 1.F13 HD1 = 7.179(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.0107e-01 1.F13 HD2 = 7.179(D), Expected = 7.06, Std = 0.3100, ChiSquare = 7.0107e-01 1.F13 HE1 = 7.178(D), Expected = 7.08, Std = 0.3100, ChiSquare = 7.5190e-01 1.F13 HE2 = 7.178(D), Expected = 7.08, Std = 0.3200, ChiSquare = 7.5941e-01 1.F13 HZ = 7.176(D), Expected = 7.00, Std = 0.4200, ChiSquare = 6.7518e-01 1.F13 N = 118.048(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.6553e-01 1.C14 H = 6.976(D), Expected = 8.39, Std = 0.6700, ChiSquare = 3.4820e-02 1.C14 HA = 4.464(D), Expected = 4.66, Std = 0.5500, ChiSquare = 7.2157e-01 1.C14 HB2 = 2.762(D), Expected = 2.96, Std = 0.4400, ChiSquare = 6.5271e-01 1.C14 HB3 = 2.913(D), Expected = 2.89, Std = 0.4600, ChiSquare = 9.6012e-01 1.C14 N = 121.318(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.0459e-01 1.A15 HA = 3.938(D), Expected = 4.26, Std = 0.4400, ChiSquare = 4.6428e-01 1.A15 HB1 = 0.981(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.5583e-01 1.A15 HB2 = 0.981(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.5583e-01 1.A15 HB3 = 0.981(D), Expected = 1.35, Std = 0.2600, ChiSquare = 1.5583e-01 1.T16 H = 8.062(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.7404e-01 1.T16 HA = 4.154(D), Expected = 4.46, Std = 0.4800, ChiSquare = 5.2380e-01 1.T16 HB = 4.129(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.0112e-01 1.T16 HG21 = 1.215(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4436e-01 1.T16 HG22 = 1.215(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4436e-01 1.T16 HG23 = 1.215(D), Expected = 1.14, Std = 0.2300, ChiSquare = 7.4436e-01 1.T16 N = 114.768(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.9082e-01 1.P17 HA = 4.142(D), Expected = 4.40, Std = 0.3300, ChiSquare = 4.3432e-01 1.P17 HB2 = 1.761(D), Expected = 2.08, Std = 0.3500, ChiSquare = 3.6207e-01 1.P17 HB3 = 1.887(D), Expected = 2.00, Std = 0.3600, ChiSquare = 7.5361e-01 1.P17 HG2 = 1.875(D), Expected = 1.93, Std = 0.3100, ChiSquare = 8.5918e-01 1.P17 HG3 = 1.921(D), Expected = 1.90, Std = 0.3300, ChiSquare = 9.4926e-01 1.P17 HD2 = 3.690(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.0901e-01 1.P17 HD3 = 3.626(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.6728e-01 1.E18 H = 8.730(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.9779e-01 1.E18 HA = 4.099(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.1265e-01 1.E18 HB2 = 1.936(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.8916e-01 1.E18 HB3 = 1.977(D), Expected = 1.99, Std = 0.2300, ChiSquare = 9.5493e-01 1.E18 HG2 = 2.245(D), Expected = 2.27, Std = 0.2100, ChiSquare = 9.0524e-01 1.E18 HG3 = 2.245(D), Expected = 2.25, Std = 0.2200, ChiSquare = 9.8187e-01 1.E18 N = 119.412(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.1773e-01 1.V19 H = 7.536(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.6043e-01 1.V19 HA = 4.003(D), Expected = 4.19, Std = 0.5800, ChiSquare = 7.4714e-01 1.V19 HB = 1.861(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.0999e-01 1.V19 HG11 = 0.634(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.5094e-01 1.V19 HG12 = 0.634(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.5094e-01 1.V19 HG13 = 0.634(D), Expected = 0.83, Std = 0.2600, ChiSquare = 4.5094e-01 1.V19 HG21 = 0.796(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.8860e-01 1.V19 HG22 = 0.796(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.8860e-01 1.V19 HG23 = 0.796(D), Expected = 0.80, Std = 0.2800, ChiSquare = 9.8860e-01 1.V19 N = 116.702(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.2831e-01 1.H20 H = 8.110(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.4839e-01 1.H20 HA = 4.588(D), Expected = 4.61, Std = 0.4300, ChiSquare = 9.5920e-01 1.H20 HB2 = 3.323(D), Expected = 3.10, Std = 0.3600, ChiSquare = 5.3562e-01 1.H20 HB3 = 2.947(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.0666e-01 1.H20 HD2 = 7.224(D), Expected = 7.00, Std = 0.4300, ChiSquare = 6.0242e-01 1.H20 HE1 = 8.475(D), Expected = 7.95, Std = 0.4800, ChiSquare = 2.7406e-01 1.H20 N = 117.204(D), Expected = 119.69, Std = 4.0000, ChiSquare = 5.3427e-01 1.G21 H = 8.019(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.3232e-01 1.G21 HA2 = 3.782(D), Expected = 3.97, Std = 0.3700, ChiSquare = 6.1138e-01 1.G21 HA3 = 3.947(D), Expected = 3.90, Std = 0.3700, ChiSquare = 8.9892e-01 1.G21 N = 109.129(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.8882e-01 1.D22 H = 8.231(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.9166e-01 1.D22 HA = 4.567(D), Expected = 4.59, Std = 0.3200, ChiSquare = 9.4270e-01 1.D22 HB2 = 2.427(D), Expected = 2.72, Std = 0.2600, ChiSquare = 2.5977e-01 1.D22 HB3 = 2.779(D), Expected = 2.66, Std = 0.2800, ChiSquare = 6.7084e-01 1.D22 N = 119.236(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.1413e-01 1.W23 H = 8.297(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.9293e-01 1.W23 HA = 4.724(D), Expected = 4.68, Std = 0.5300, ChiSquare = 9.3384e-01 1.W23 HB2 = 2.999(D), Expected = 3.19, Std = 0.3500, ChiSquare = 5.8526e-01 1.W23 HB3 = 3.427(D), Expected = 3.12, Std = 0.3600, ChiSquare = 3.9378e-01 1.W23 HD1 = 7.116(D), Expected = 7.14, Std = 0.3600, ChiSquare = 9.4685e-01 1.W23 HE3 = 7.589(D), Expected = 7.31, Std = 0.4100, ChiSquare = 4.9620e-01 1.W23 HZ2 = 7.376(D), Expected = 7.28, Std = 0.3300, ChiSquare = 7.7112e-01 1.W23 HZ3 = 7.069(D), Expected = 6.86, Std = 0.4000, ChiSquare = 6.0132e-01 1.W23 HH2 = 7.138(D), Expected = 6.98, Std = 0.3900, ChiSquare = 6.8538e-01 1.W23 N = 123.132(D), Expected = 121.68, Std = 4.1800, ChiSquare = 7.2831e-01 1.C24 H = 8.719(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.2339e-01 1.C24 HA = 4.932(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.2092e-01 1.C24 HB2 = 2.593(D), Expected = 2.96, Std = 0.4400, ChiSquare = 4.0423e-01 1.C24 HB3 = 2.787(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.2282e-01 1.C24 N = 119.470(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.8008e-01 1.C25 H = 9.296(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.7630e-01 1.C25 HA = 4.424(D), Expected = 4.66, Std = 0.5500, ChiSquare = 6.6786e-01 1.C25 HB2 = 2.491(D), Expected = 2.96, Std = 0.4400, ChiSquare = 2.8646e-01 1.C25 HB3 = 3.176(D), Expected = 2.89, Std = 0.4600, ChiSquare = 5.3411e-01 1.C25 N = 120.863(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.8127e-01 1.G26 H = 8.649(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.2359e-01 1.G26 HA2 = 3.740(D), Expected = 3.97, Std = 0.3700, ChiSquare = 5.3419e-01 1.G26 HA3 = 3.740(D), Expected = 3.90, Std = 0.3700, ChiSquare = 6.6543e-01 1.G26 N = 108.080(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.8118e-01 1.S27 H = 8.663(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.1624e-01 1.S27 HA = 4.387(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.1615e-01 1.S27 HB2 = 3.832(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.4774e-01 1.S27 HB3 = 3.983(D), Expected = 3.85, Std = 0.2700, ChiSquare = 6.2230e-01 1.S27 N = 119.919(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.0123e-01 1.L28 H = 7.811(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.1918e-01 1.L28 HA = 4.309(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.8133e-01 1.L28 HB2 = 1.115(D), Expected = 1.61, Std = 0.3400, ChiSquare = 1.4542e-01 1.L28 HB3 = 2.053(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.3872e-01 1.L28 HG = 1.656(D), Expected = 1.51, Std = 0.3300, ChiSquare = 6.5818e-01 1.L28 HD11 = 0.675(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8881e-01 1.L28 HD12 = 0.675(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8881e-01 1.L28 HD13 = 0.675(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.8881e-01 1.L28 HD21 = 0.814(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.7208e-01 1.L28 HD22 = 0.814(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.7208e-01 1.L28 HD23 = 0.814(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.7208e-01 1.L28 N = 122.794(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1073e-01 1.K29 H = 9.199(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.2634e-02 1.K29 HA = 4.640(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.0040e-01 1.K29 HB2 = 1.569(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.9867e-01 1.K29 HB3 = 1.569(D), Expected = 1.74, Std = 0.2700, ChiSquare = 5.2652e-01 1.K29 HG2 = 1.280(D), Expected = 1.37, Std = 0.2600, ChiSquare = 7.2923e-01 1.K29 HG3 = 1.347(D), Expected = 1.35, Std = 0.2800, ChiSquare = 9.9145e-01 1.K29 HD2 = 1.570(D), Expected = 1.61, Std = 0.2200, ChiSquare = 8.5573e-01 1.K29 HD3 = 1.573(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.0232e-01 1.K29 HE2 = 2.892(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.8284e-01 1.K29 HE3 = 2.892(D), Expected = 2.91, Std = 0.2000, ChiSquare = 9.2829e-01 1.K29 HZ1 = 7.402(U) 1.K29 HZ2 = 7.402(U) 1.K29 HZ3 = 7.402(U) 1.K29 N = 119.183(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.2044e-01 1.K29 NZ = 32.532(D), Expected = 33.81, Std = 2.8100, ChiSquare = 6.4925e-01 1.C30 H = 8.744(D), Expected = 8.39, Std = 0.6700, ChiSquare = 5.9725e-01 1.C30 HA = 4.533(D), Expected = 4.66, Std = 0.5500, ChiSquare = 8.1739e-01 1.C30 HB2 = 2.948(D), Expected = 2.96, Std = 0.4400, ChiSquare = 9.7824e-01 1.C30 HB3 = 2.743(D), Expected = 2.89, Std = 0.4600, ChiSquare = 7.4930e-01 1.C30 N = 122.126(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.7335e-01 1.V31 H = 8.718(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.2295e-01 1.V31 HA = 4.141(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.3267e-01 1.V31 HB = 1.763(D), Expected = 1.98, Std = 0.3200, ChiSquare = 4.9769e-01 1.V31 HG11 = 0.805(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2340e-01 1.V31 HG12 = 0.805(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2340e-01 1.V31 HG13 = 0.805(D), Expected = 0.83, Std = 0.2600, ChiSquare = 9.2340e-01 1.V31 HG21 = 0.846(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6951e-01 1.V31 HG22 = 0.846(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6951e-01 1.V31 HG23 = 0.846(D), Expected = 0.80, Std = 0.2800, ChiSquare = 8.6951e-01 1.V31 N = 133.102(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.4186e-03 1.S32 H = 9.235(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.0552e-01 1.S32 HA = 3.814(D), Expected = 4.48, Std = 0.4000, ChiSquare = 9.5913e-02 1.S32 HB2 = 3.716(D), Expected = 3.88, Std = 0.2500, ChiSquare = 5.1182e-01 1.S32 HB3 = 4.075(D), Expected = 3.85, Std = 0.2700, ChiSquare = 4.0466e-01 1.S32 N = 124.769(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.5881e-02 1.N33 H = 8.543(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.4728e-01 1.N33 HA = 4.117(D), Expected = 4.67, Std = 0.3600, ChiSquare = 1.2451e-01 1.N33 HB2 = 2.818(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.7941e-01 1.N33 HB3 = 3.120(D), Expected = 2.75, Std = 0.3300, ChiSquare = 2.6220e-01 1.N33 HD21 = 6.748(D), Expected = 7.35, Std = 0.4800, ChiSquare = 2.0978e-01 1.N33 HD22 = 7.775(D), Expected = 7.14, Std = 0.4900, ChiSquare = 1.9500e-01 1.N33 N = 106.953(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.9590e-03 1.N33 ND2 = 110.063(D), Expected = 112.75, Std = 2.2300, ChiSquare = 2.2823e-01 1.S34 H = 7.723(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.4514e-01 1.S34 HA = 5.083(D), Expected = 4.48, Std = 0.4000, ChiSquare = 1.3168e-01 1.S34 HB2 = 3.393(D), Expected = 3.88, Std = 0.2500, ChiSquare = 5.1415e-02 1.S34 HB3 = 3.543(D), Expected = 3.85, Std = 0.2700, ChiSquare = 2.5552e-01 1.S34 N = 113.904(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.9968e-01 1.C35 H = 7.683(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.9132e-01 1.C35 HA = 4.999(D), Expected = 4.66, Std = 0.5500, ChiSquare = 5.3765e-01 1.C35 HB2 = 2.575(D), Expected = 2.96, Std = 0.4400, ChiSquare = 3.8157e-01 1.C35 HB3 = 2.780(D), Expected = 2.89, Std = 0.4600, ChiSquare = 8.1100e-01 1.C35 N = 121.547(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.6664e-01 1.R36 H = 9.753(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.3126e-02 1.R36 HA = 4.408(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.1438e-01 1.R36 HB2 = 1.713(D), Expected = 1.79, Std = 0.2700, ChiSquare = 7.7550e-01 1.R36 HB3 = 1.888(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.4757e-01 1.R36 HG2 = 1.588(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.4685e-01 1.R36 HG3 = 1.633(D), Expected = 1.54, Std = 0.2900, ChiSquare = 7.4845e-01 1.R36 HD2 = 3.025(D), Expected = 3.12, Std = 0.2400, ChiSquare = 6.9223e-01 1.R36 HD3 = 3.141(D), Expected = 3.10, Std = 0.2600, ChiSquare = 8.7470e-01 1.R36 HE = 6.802(D), Expected = 7.40, Std = 0.6300, ChiSquare = 3.4252e-01 1.R36 N = 131.626(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.2626e-03 1.R36 NE = 85.255(D), Expected = 84.63, Std = 1.6800, ChiSquare = 7.0987e-01