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 0.3 L 0.3 G 0.2 D 0.04 F 0.04 C 0.04 Y 0.02 K 0.01 C Shift Assignments>> CA :: 43.893 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.858 HA3 :: 3.858 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.184(D) CA :: 58.524(D) CB :: 64.465(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.498 HB2 :: 3.824 HB3 :: 3.824 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) 1.D3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.22 K 0.11 N 0.1 F 0.09 Y 0.06 C 0.05 R 0.01 C Shift Assignments>> C :: 175.800(D) CA :: 54.275(D) CB :: 41.206 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 :: 8.381(D) HA :: 4.586 HB2 :: 2.511 HB3 :: 2.623 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.023(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Y4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.61 C 0.38 C Shift Assignments>> C :: 175.599(D) CA :: 57.146(D) CB :: 37.998(D) CD1 :: 133.207(D) CD2 :: 133.207(D) CE1 :: 118.273 CE2 :: 118.273 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.995(D) HA :: 4.661 HB2 :: 2.975 HB3 :: 3.135 HD1 :: 7.145(D) HD2 :: 7.145(D) HE1 :: 6.870 HE2 :: 6.870 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 :: 118.997(D) Ave N Shift Values>> N :: 120.52(4.2) 1.E5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.42 C 0.32 M 0.08 K 0.07 Q 0.06 I 0.02 C Shift Assignments>> C :: 175.510(D) CA :: 55.868(D) CB :: 29.957(D) CG :: 36.309 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 :: 8.218(D) HA :: 4.337 HB2 :: 2.050 HB3 :: 1.928 HG2 :: 2.253 HG3 :: 2.253 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 :: 122.018(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.5 D 0.19 C 0.08 F 0.07 Y 0.07 L 0.05 C Shift Assignments>> C :: 174.947(D) CA :: 53.170(D) CB :: 38.966(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.302(D) HA :: 4.738 HB2 :: 2.807 HB3 :: 2.753 HD21 :: 6.922 HD22 :: 7.606 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 :: 119.375(D) ND2 :: 112.684 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.29 N 0.24 D 0.12 L 0.06 M 0.04 H 0.03 C 0.03 R 0.03 Q 0.02 K 0.02 W 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> C :: 175.522(D) CA :: 52.893(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>> HA :: 4.939 HB2 :: 2.876 HB3 :: 2.788 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.D8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.12 M 0.11 H 0.09 Q 0.08 R 0.08 D 0.08 K 0.07 W 0.05 E 0.05 C 0.05 F 0.04 Y 0.04 N 0.03 A 0.02 S 0.01 C Shift Assignments>> CA :: 55.701(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 :: 8.403(D) HA :: 4.662 HB2 :: 2.801 HB3 :: 2.801 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.199(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.36 E 0.34 I 0.18 K 0.06 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.372 CA :: 59.300 CB :: 29.309 CG :: 36.406 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>> HA :: 4.150 HB2 :: 2.119 HB3 :: 2.119 HG2 :: 2.354 HG3 :: 2.354 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) 1.C10 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> P 0.39 I 0.39 C 0.14 W 0.02 R 0.02 C Shift Assignments>> C :: 177.441(D) CA :: 62.548 CB :: 26.593 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.353(D) HA :: 3.654 HB2 :: 1.780 HB3 :: 1.118(S) 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 :: 120.125(D) Ave N Shift Values>> N :: 120.17(4.64) 1.W11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.58 C 0.41 C Shift Assignments>> C :: 179.199(D) CA :: 60.653(D) CB :: 28.338(D) CD1 :: 127.640(D) CE3 :: 120.225(D) CZ2 :: 114.156(D) CZ3 :: 121.816(D) CH2 :: 124.410(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.360(D) HB2 :: 3.321 HB3 :: 3.200 HD1 :: 7.533(D) HE1 :: 9.625(D) HE3 :: 7.689(D) HZ2 :: 6.908(D) HZ3 :: 6.635(D) HH2 :: 6.510(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 :: 114.841(D) NE1 :: 127.357(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.297(D) CA :: 61.599(D) CB :: 62.026(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.203(D) HA :: 4.282 HB2 :: 3.997 HB3 :: 4.126 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.068(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.83 C 0.16 HN Overlap>> 1.L83 1.L83 C Shift Assignments>> C :: 178.697(D) CA :: 64.865(D) CB :: 30.867(D) CG1 :: 21.072 CG2 :: 22.105 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 :: 7.506(D) HA :: 3.922 HB :: 2.356 HG11 :: 1.094 HG12 :: 1.094 HG13 :: 1.094 HG21 :: 1.136 HG22 :: 1.136 HG23 :: 1.136 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.586(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.6 C 0.37 R 0.01 C Shift Assignments>> CA :: 55.956(D) CB :: 40.787(D) CG :: 27.377 CD1 :: 26.165 CD2 :: 23.910 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 :: 7.384(D) HA :: 4.469 HB2 :: 2.105 HB3 :: 1.777 HG :: 1.931 HD11 :: 0.895 HD12 :: 0.895 HD13 :: 0.895 HD21 :: 0.913 HD22 :: 0.913 HD23 :: 0.913 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 :: 117.598(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 E 0.29 I 0.18 K 0.1 Q 0.06 C Shift Assignments>> C :: 179.786(D) CA :: 59.210(D) CB :: 28.558(D) CG :: 35.926 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 :: 8.071(D) HA :: 4.171 HB2 :: 2.245 HB3 :: 2.149 HG2 :: 2.411 HG3 :: 2.410 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 :: 120.258(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.758(D) CA :: 45.694(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.070(D) HA2 :: 3.756 HA3 :: 3.995 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.403(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.65 C 0.34 HN Overlap>> 1.M124 1.M124 C Shift Assignments>> C :: 176.172 CA :: 57.217(D) CB :: 39.382(D) CD1 :: 131.580 CD2 :: 131.580 CE1 :: 131.788 CE2 :: 131.788 CZ :: 130.554 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.939(D) HA :: 5.017 HB2 :: 3.449 HB3 :: 2.845 HD1 :: 7.328 HD2 :: 7.328 HE1 :: 7.369 HE2 :: 7.369 HZ :: 7.373 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 :: 116.773(D) Ave N Shift Values>> N :: 120.45(4.18) 1.R18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.66 R 0.16 G 0.1 K 0.06 HN Overlap>> 1.E122 1.E122 C Shift Assignments>> C :: 178.326(D) CA :: 61.634(D) CB :: 29.871(D) CG :: 29.061 CD :: 43.028 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.759(D) HA :: 3.786 HB2 :: 2.194 HB3 :: 1.943 HG2 :: 1.538 HG3 :: 1.596 HD2 :: 3.322 HD3 :: 3.241 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.908(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.V19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.91 C 0.08 HN Overlap>> 1.L21 1.L21 C Shift Assignments>> C :: 178.515(D) CA :: 66.828 CB :: 31.162 CG1 :: 20.833 CG2 :: 22.464 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 :: 8.638(D) HA :: 3.697 HB :: 2.117 HG11 :: 0.917 HG12 :: 0.917 HG13 :: 0.917 HG21 :: 1.031 HG22 :: 1.031 HG23 :: 1.031 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.292(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.156(D) CA :: 66.390(D) CB :: 68.248(D) CG2 :: 22.010 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.652(D) HA :: 4.021 HB :: 4.277 HG21 :: 1.222 HG22 :: 1.222 HG23 :: 1.222 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 :: 119.133(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.49 L 0.46 R 0.03 HN Overlap>> 1.V19 1.V19 C Shift Assignments>> C :: 179.046(D) CA :: 58.375(D) CB :: 41.267(D) CG :: 26.756 CD1 :: 26.561 CD2 :: 23.094 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.585(D) HA :: 3.927 HB2 :: 1.361 HB3 :: 2.107 HG :: 2.064 HD11 :: 1.043 HD12 :: 1.043 HD13 :: 1.043 HD21 :: 0.928 HD22 :: 0.928 HD23 :: 0.928 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.324(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 175.407(D) CA :: 64.015(D) CB :: 68.603(D) CG2 :: 21.583 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 :: 8.517(D) HA :: 3.930 HB :: 4.560 HG21 :: 1.283 HG22 :: 1.283 HG23 :: 1.283 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 :: 106.007(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.268(D) CA :: 60.499(D) CB :: 63.402(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.556(D) HA :: 4.446 HB2 :: 4.103 HB3 :: 3.994 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.435(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 176.008(D) CA :: 63.617(D) CB :: 33.393(D) CG1 :: 22.027 CG2 :: 22.241 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 :: 7.373(D) HA :: 4.035 HB :: 1.773 HG11 :: 0.808 HG12 :: 0.808 HG13 :: 0.808 HG21 :: 1.003 HG22 :: 1.003 HG23 :: 1.003 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 :: 117.895(D) Ave N Shift Values>> N :: 121.14(4.54) 1.I25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 174.506(D) CA :: 62.693(D) CB :: 37.674(D) CG1 :: 28.505 CG2 :: 16.285 CD1 :: 14.961 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.137(D) HA :: 3.042 HB :: 1.687 HG12 :: 1.366 HG13 :: 0.253 HG21 :: 0.529 HG22 :: 0.529 HG23 :: 0.529 HD11 :: 0.761 HD12 :: 0.761 HD13 :: 0.761 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 :: 116.549(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.39 D 0.28 C 0.11 L 0.08 G 0.07 F 0.02 Y 0.01 C Shift Assignments>> C :: 176.597(D) CA :: 49.069(D) CB :: 40.675(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.922(D) HA :: 4.961 HB2 :: 2.720 HB3 :: 3.002 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 :: 124.240(D) Ave N Shift Values>> N :: 120.65(3.86) 1.P27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.87 P 0.12 C Shift Assignments>> C :: 177.419(D) CA :: 64.472(D) CB :: 31.554 CG :: 30.709(D) CD :: 50.295 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 :: 3.958 HB2 :: 1.982 HB3 :: 1.982 HG2 :: 2.174 HG3 :: 1.804 HD2 :: 3.986 HD3 :: 4.174 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.S28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.196(D) CA :: 60.607(D) CB :: 62.398(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.046(D) HA :: 4.212 HB2 :: 3.936 HB3 :: 3.936 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.571(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.46 C 0.38 K 0.11 G 0.02 HN Overlap>> 1.I56 1.I56 C Shift Assignments>> C :: 177.345(D) CA :: 56.449(D) CB :: 30.252(D) CG :: 26.855 CD :: 42.700 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.652(D) HA :: 3.977 HB2 :: 1.883 HB3 :: 1.833 HG2 :: 1.391 HG3 :: 1.523 HD2 :: 3.131 HD3 :: 3.248 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.809(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.I30 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Suspicious PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 176.368(D) CA :: 61.090(D) CB :: 38.457(D) CG1 :: 26.476 CG2 :: 18.052 CD1 :: 14.704 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 :: 6.652(D) HA :: 4.417 HB :: 2.209 HG12 :: 1.461 HG13 :: 1.157 HG21 :: 0.909 HG22 :: 0.909 HG23 :: 0.909 HD11 :: 1.029 HD12 :: 1.029 HD13 :: 1.029 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 :: 104.268(S) Ave N Shift Values>> N :: 121.46(4.28) 1.T31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.75 C 0.24 HN Overlap>> 1.S139 1.S139 C Shift Assignments>> CA :: 68.349(D) CB :: 67.091(D) CG2 :: 22.712 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.947(D) HA :: 3.986 HB :: 4.233 HG21 :: 1.191 HG22 :: 1.191 HG23 :: 1.191 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 :: 116.302(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 P 0.48 C Shift Assignments>> C :: 179.404(D) CA :: 66.354(D) CB :: 29.969(D) CG :: 28.945 CD :: 50.506 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 :: 4.204 HB2 :: 2.329 HB3 :: 1.942 HG2 :: 2.062 HG3 :: 1.863 HD2 :: 3.206 HD3 :: 4.055 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.Y33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 178.152(D) CA :: 61.253(D) CB :: 38.950(D) CD1 :: 132.840 CD2 :: 132.840 CE1 :: 118.567 CE2 :: 118.567 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.634(D) HA :: 3.734 HD1 :: 6.835 HD2 :: 6.835 HE1 :: 6.505(D) HE2 :: 6.505(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 :: 118.667(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.67 L 0.26 R 0.03 A 0.02 HN Overlap>> 1.E84 1.E84 C Shift Assignments>> C :: 179.753(D) CA :: 57.348(D) CB :: 40.767(D) CG :: 26.659 CD1 :: 27.806 CD2 :: 22.150 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 :: 7.827(D) HG :: 2.287 HD11 :: 1.107 HD12 :: 1.107 HD13 :: 1.107 HD21 :: 1.060 HD22 :: 1.060 HD23 :: 1.060 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 :: 117.501(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 R 0.38 K 0.09 L 0.06 G 0.03 C Shift Assignments>> C :: 181.301(D) CA :: 58.389(D) CB :: 28.676(D) CG :: 27.086 CD :: 42.988 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 :: 9.004(D) HA :: 4.399 HB2 :: 1.891 HB3 :: 1.953 HG2 :: 1.510 HG3 :: 1.739 HD2 :: 3.138 HD3 :: 3.068 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.285(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.Q36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 Q 0.24 K 0.16 R 0.08 E 0.08 I 0.03 C Shift Assignments>> C :: 177.835(D) CA :: 58.236(D) CB :: 27.556(D) CG :: 34.306 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 :: 8.039(D) HA :: 4.135 HB2 :: 2.044 HB3 :: 2.002 HG2 :: 2.399 HG3 :: 2.347 HE21 :: 6.507 HE22 :: 7.166 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.310(D) NE2 :: 109.052 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.4 C 0.19 P 0.15 W 0.07 R 0.05 K 0.02 E 0.02 Q 0.02 H 0.02 C Shift Assignments>> C :: 173.021(D) CA :: 61.321(D) CB :: 27.658(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.469(D) HA :: 4.118 HB2 :: 2.788 HB3 :: 3.070 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 :: 113.620(D) Ave N Shift Values>> N :: 120.17(4.64) 1.K38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.44 C 0.42 L 0.06 K 0.05 G 0.01 C Shift Assignments>> C :: 176.208(D) CA :: 57.048(D) CB :: 27.601(D) CG :: 25.306 CD :: 29.131 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 :: 7.903(D) HA :: 4.048 HB2 :: 2.162 HB3 :: 2.070 HG2 :: 1.344 HG3 :: 1.365 HD2 :: 1.679 HD3 :: 1.782 HE2 :: 3.044 HE3 :: 3.044 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 :: 111.362(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.54 C 0.45 C Shift Assignments>> C :: 173.622(D) CA :: 60.992(D) CB :: 30.941(D) CG1 :: 21.337 CG2 :: 20.825 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 :: 7.231(D) HA :: 4.504 HB :: 2.445 HG11 :: 0.849 HG12 :: 0.849 HG13 :: 0.849 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 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 :: 107.930(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.66 L 0.2 C 0.12 R 0.01 C Shift Assignments>> C :: 175.305(D) CA :: 52.554(D) CB :: 45.062(D) CG :: 27.214 CD1 :: 26.134 CD2 :: 26.034 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 :: 6.678(D) HA :: 4.708(D) HB2 :: 1.443(D) HB3 :: 1.065(D) HG :: 1.516 HD11 :: 0.854 HD12 :: 0.854 HD13 :: 0.854 HD21 :: 0.812 HD22 :: 0.812 HD23 :: 0.812 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.346(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.7 C 0.13 D 0.05 Y 0.03 F 0.02 M 0.02 E 0.01 C Shift Assignments>> C :: 174.680(D) CA :: 51.213(D) CB :: 37.556(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.690(D) HA :: 5.009 HB2 :: 2.964 HB3 :: 2.861 HD21 :: 6.906 HD22 :: 7.705 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 :: 125.655(D) ND2 :: 113.739 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 178.681(D) CA :: 65.787(D) CB :: 30.912(D) CG :: 28.271 CD :: 50.853 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 :: 4.227 HB2 :: 2.380 HB3 :: 1.984 HG2 :: 2.197 HG3 :: 1.997 HD2 :: 3.828 HD3 :: 3.828 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.D43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.25 F 0.23 C 0.15 D 0.12 N 0.1 L 0.06 I 0.04 E 0.01 C Shift Assignments>> C :: 178.682(D) CA :: 56.329(D) CB :: 39.011(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 :: 8.346(D) HA :: 4.399 HB2 :: 2.672 HB3 :: 2.637 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.317(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.2 K 0.18 F 0.17 D 0.16 Y 0.13 C 0.07 R 0.02 N 0.02 I 0.01 C Shift Assignments>> C :: 177.973(D) CA :: 56.477(D) CB :: 41.282(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.737(D) HA :: 4.409 HB2 :: 2.922 HB3 :: 2.578 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.660(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 I 0.3 E 0.26 K 0.03 C Shift Assignments>> C :: 177.779(D) CA :: 59.648(D) CB :: 29.088(D) CG :: 37.051 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 :: 7.822(D) HA :: 3.668 HB2 :: 2.239 HB3 :: 1.795 HG2 :: 2.029 HG3 :: 2.110 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.125(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 E 0.33 I 0.16 K 0.09 Q 0.04 C Shift Assignments>> C :: 178.865(D) CA :: 58.627(D) CB :: 28.689(D) CG :: 36.256 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 :: 7.839(D) HA :: 3.992 HB2 :: 2.095 HB3 :: 2.095 HG2 :: 2.245 HG3 :: 2.345 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 :: 117.150(D) Ave N Shift Values>> N :: 120.67(3.48) 1.Q47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 Q 0.27 K 0.22 R 0.07 E 0.07 I 0.02 M 0.01 C Shift Assignments>> C :: 177.137(D) CA :: 57.823(D) CB :: 28.055(D) CG :: 34.109 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.658(D) HA :: 4.108 HB2 :: 2.212 HB3 :: 2.212 HG2 :: 2.530 HG3 :: 2.388 HE21 :: 6.710 HE22 :: 7.366 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.363(D) NE2 :: 111.030 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 176.306(D) CA :: 63.859(D) CB :: 31.416(D) CG1 :: 22.111 CG2 :: 22.257 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 :: 7.523(D) HA :: 3.873 HB :: 2.174 HG11 :: 0.877 HG12 :: 0.877 HG13 :: 0.877 HG21 :: 0.952 HG22 :: 0.952 HG23 :: 0.952 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 :: 114.905(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.63 C 0.3 A 0.04 R 0.01 C Shift Assignments>> C :: 179.021(D) CA :: 55.498(D) CB :: 41.348(D) CG :: 26.821 CD1 :: 25.568 CD2 :: 22.713 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 :: 7.804(D) HA :: 4.277 HB2 :: 1.513 HB3 :: 1.799 HG :: 1.792 HD11 :: 0.877 HD12 :: 0.877 HD13 :: 0.877 HD21 :: 0.762 HD22 :: 0.762 HD23 :: 0.762 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 :: 115.162(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.985(D) CA :: 57.733(D) CB :: 63.814(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.965(D) HA :: 4.547 HB2 :: 3.874 HB3 :: 3.943 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 :: 113.354(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.26 N 0.09 K 0.07 R 0.07 C 0.05 F 0.03 G 0.02 Y 0.02 C Shift Assignments>> CA :: 51.796(D) CB :: 42.205(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.946(D) HA :: 4.869 HB2 :: 2.812 HB3 :: 2.699 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 123.240(D) Ave N Shift Values>> N :: 120.65(3.86) 1.P52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 177.191(D) CA :: 63.588(D) CB :: 31.045(D) CG :: 27.011 CD :: 51.182 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 :: 4.367 HB2 :: 2.294 HB3 :: 1.985 HG2 :: 1.925 HG3 :: 2.031 HD2 :: 3.886 HD3 :: 3.886 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.N53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.14 C 0.11 Y 0.08 F 0.08 L 0.04 E 0.01 M 0.01 C Shift Assignments>> C :: 175.650(D) CA :: 53.557(D) CB :: 38.494(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.696(D) HA :: 4.663 HB2 :: 2.826 HB3 :: 2.805 HD21 :: 6.959 HD22 :: 7.949 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.198(D) ND2 :: 114.213 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.68 C 0.29 C Shift Assignments>> C :: 176.339(D) CA :: 55.057(D) CB :: 40.826(D) CG :: 27.147 CD1 :: 25.217 CD2 :: 24.326 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.052(D) HA :: 4.367 HB2 :: 1.622 HB3 :: 1.724 HG :: 1.582 HD11 :: 1.004 HD12 :: 1.004 HD13 :: 1.004 HD21 :: 0.908 HD22 :: 0.908 HD23 :: 0.908 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 :: 123.629(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.8 C 0.19 HN Overlap>> 1.A109 1.A109 C Shift Assignments>> C :: 177.229(D) CA :: 63.984(D) CB :: 31.432(D) CG1 :: 21.368 CG2 :: 21.057 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 :: 7.936(D) HA :: 3.952 HB :: 2.218 HG11 :: 0.941 HG12 :: 0.941 HG13 :: 0.941 HG21 :: 0.967 HG22 :: 0.967 HG23 :: 0.967 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 :: 117.819(D) Ave N Shift Values>> N :: 121.14(4.54) 1.I56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.63 C 0.36 HN Overlap>> 1.R29 1.R29 C Shift Assignments>> CA :: 60.829(D) CB :: 37.485(D) CG1 :: 27.698 CG2 :: 18.233 CD1 :: 12.562 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.675(D) HA :: 4.223 HB :: 1.995 HG12 :: 1.311 HG13 :: 1.567 HG21 :: 1.065 HG22 :: 1.065 HG23 :: 1.065 HD11 :: 0.928 HD12 :: 0.928 HD13 :: 0.928 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 :: 119.869(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 R 0.25 G 0.14 K 0.04 I 0.04 C Shift Assignments>> C :: 178.210(D) CA :: 60.412(D) CB :: 29.547(D) CD :: 43.629 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 :: 3.891 HD2 :: 3.291 HD3 :: 3.291 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.K58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 K 0.44 R 0.06 C Shift Assignments>> C :: 179.840(D) CA :: 59.029(D) CB :: 31.842(D) CG :: 24.666 CD :: 29.604 CE :: 41.963 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 :: 8.437(D) HA :: 4.403 HB2 :: 1.820 HB3 :: 1.795 HG2 :: 1.486 HG3 :: 1.458 HD2 :: 1.691 HD3 :: 1.679 HE2 :: 2.969 HE3 :: 2.970 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.957(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.44 C 0.42 G 0.05 L 0.03 K 0.03 C Shift Assignments>> C :: 179.322(D) CA :: 57.733(D) CB :: 28.966(D) CG :: 27.684 CD :: 43.236 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.310(D) HA :: 4.235 HB2 :: 2.019 HB3 :: 2.019 HG2 :: 1.805 HG3 :: 1.673 HD2 :: 3.296 HD3 :: 3.296 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 :: 118.097(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.K60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 W 0.12 K 0.12 R 0.11 V 0.09 M 0.09 H 0.08 E 0.08 Q 0.03 C Shift Assignments>> C :: 178.790(D) CA :: 59.095(D) CB :: 31.864(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 :: 8.019(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 :: 119.968(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 177.523(D) CA :: 66.248(D) CB :: 29.985(D) CG1 :: 21.921 CG2 :: 24.400 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 :: 8.311(D) HA :: 3.460 HB :: 2.062 HG11 :: 0.849 HG12 :: 0.849 HG13 :: 0.849 HG21 :: 1.147 HG22 :: 1.147 HG23 :: 1.147 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 :: 116.882(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.82 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 175.148(D) CA :: 47.349(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.719(D) HA2 :: 3.523 HA3 :: 3.970 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.433(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.81 C 0.18 C Shift Assignments>> C :: 177.789(D) CA :: 65.758(D) CB :: 30.511(D) CG1 :: 21.378 CG2 :: 23.267 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 :: 7.632(D) HA :: 3.758 HB :: 2.137 HG11 :: 0.910 HG12 :: 0.910 HG13 :: 0.910 HG21 :: 1.095 HG22 :: 1.095 HG23 :: 1.095 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.278(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 L 0.38 HN Overlap>> 1.Q69 1.Q69 C Shift Assignments>> C :: 177.969(D) CA :: 57.813(D) CB :: 39.914(D) CG :: 27.342 CD1 :: 24.021 CD2 :: 26.335 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 :: 7.841(D) HA :: 3.884 HB2 :: 2.277 HB3 :: 1.501 HG :: 1.507 HD11 :: 0.897 HD12 :: 0.897 HD13 :: 0.897 HD21 :: 0.863 HD22 :: 0.863 HD23 :: 0.863 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.750(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.54 L 0.44 A 0.01 HN Overlap>> 1.F103 1.F103 C Shift Assignments>> C :: 178.431(D) CA :: 57.755(D) CB :: 39.814(D) CG :: 26.762 CD1 :: 25.946 CD2 :: 22.388 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.327(D) HA :: 3.556 HB2 :: 1.143 HB3 :: 1.877 HG :: 1.710 HD11 :: 0.710 HD12 :: 0.710 HD13 :: 0.710 HD21 :: 0.362 HD22 :: 0.362 HD23 :: 0.362 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 :: 117.186(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.28 F 0.26 C 0.15 D 0.09 I 0.06 L 0.06 N 0.05 HN Overlap>> 1.K129 1.K129 C Shift Assignments>> C :: 179.328(D) CA :: 57.046(D) CB :: 39.242(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.794(D) HA :: 4.040 HB2 :: 2.504 HB3 :: 2.897 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.096(D) Ave N Shift Values>> N :: 120.65(3.86) 1.I67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.85 C 0.14 HN Overlap>> 1.A78 1.A78 C Shift Assignments>> C :: 179.792(D) CA :: 65.059(D) CB :: 37.509(D) CG1 :: 29.058 CG2 :: 17.386 CD1 :: 14.751 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 :: 8.150(D) HA :: 3.451 HB :: 1.838 HG12 :: 0.905 HG13 :: 1.797 HG21 :: 0.761 HG22 :: 0.761 HG23 :: 0.761 HD11 :: 0.711 HD12 :: 0.711 HD13 :: 0.711 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.680(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.5 C 0.42 R 0.05 C Shift Assignments>> C :: 180.178(D) CA :: 56.850(D) CB :: 41.362(D) CG :: 26.785 CD1 :: 27.064 CD2 :: 23.671 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.382(D) HA :: 3.994 HB2 :: 1.331 HB3 :: 1.719 HG :: 1.878 HD11 :: 0.812 HD12 :: 0.812 HD13 :: 0.812 HD21 :: 0.951 HD22 :: 0.951 HD23 :: 0.951 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.629(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q69 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.4 K 0.26 Q 0.15 R 0.15 I 0.01 HN Overlap>> 1.L64 1.L64 C Shift Assignments>> C :: 178.528(D) CA :: 57.859(D) CB :: 26.220(D) CG :: 33.434 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.805(D) HA :: 2.696(S) HB2 :: 1.282 HB3 :: 1.473 HG2 :: 1.380(S) HG3 :: 1.048(S) HE21 :: 6.881 HE22 :: 6.329 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 :: 119.855(D) NE2 :: 108.627 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 R 0.4 G 0.13 L 0.03 K 0.01 C Shift Assignments>> C :: 177.633(D) CA :: 57.748(D) CB :: 29.034(D) CG :: 27.447 CD :: 43.848 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.261(D) HA :: 4.157 HB2 :: 1.893 HB3 :: 1.940 HG2 :: 1.780 HG3 :: 1.537 HD2 :: 3.074 HD3 :: 3.078 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 :: 117.714(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.T71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 176.073(D) CA :: 62.051(D) CB :: 69.108(D) CG2 :: 22.415 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.670(D) HA :: 4.521 HB :: 4.441 HG21 :: 1.374 HG22 :: 1.374 HG23 :: 1.374 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 108.693(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 175.097(D) CA :: 46.176(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.814(D) HA2 :: 4.346 HA3 :: 4.004 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.672(D) Ave N Shift Values>> N :: 109.67(3.87) 1.H73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.43 C 0.39 H 0.17 C Shift Assignments>> C :: 177.239(D) CA :: 60.596(D) CB :: 30.439(D) CD2 :: 119.678(D) CE1 :: 140.327(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 :: 9.412(D) HB2 :: 3.204 HB3 :: 3.376 HD2 :: 7.141(D) HE1 :: 7.990(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 :: 128.184(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.37 R 0.15 C Shift Assignments>> C :: 178.312(D) CA :: 59.621(D) CB :: 31.345(D) CG :: 25.573 CD :: 29.577 CE :: 42.110 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 :: 8.582(D) HA :: 4.093 HB2 :: 1.831 HB3 :: 2.004 HG2 :: 1.576 HG3 :: 1.683 HD2 :: 1.817 HD3 :: 1.817 HE2 :: 3.097 HE3 :: 3.097 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 116.149(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 174.989(D) CA :: 47.406(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.164(D) HA2 :: 3.776 HA3 :: 4.307 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.333(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y76 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.55 Y 0.44 C Shift Assignments>> C :: 176.109(D) CA :: 61.253(D) CB :: 36.576(D) CD1 :: 131.706(D) CD2 :: 131.706(D) CE1 :: 118.577(D) CE2 :: 118.577(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.579(D) HA :: 3.449 HB2 :: 1.806 HB3 :: 2.738 HD1 :: 5.752(S) HD2 :: 5.752(S) HE1 :: 6.376(D) HE2 :: 6.376(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 :: 123.276(D) Ave N Shift Values>> N :: 120.52(4.2) 1.V77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 179.415(D) CA :: 65.934(D) CB :: 30.765(D) CG1 :: 22.435 CG2 :: 23.060 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 :: 8.074(D) HA :: 3.232 HB :: 2.090 HG11 :: 0.983 HG12 :: 0.983 HG13 :: 0.983 HG21 :: 0.928 HG22 :: 0.928 HG23 :: 0.928 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 :: 117.652(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.6 M 0.25 C 0.06 L 0.03 V 0.02 I 0.01 HN Overlap>> 1.I67 1.I67 C Shift Assignments>> C :: 178.787(D) CA :: 55.099(D) CB :: 19.617(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.208(D) HA :: 4.102 HB1 :: 1.657 HB2 :: 1.657 HB3 :: 1.657 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.636(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.65 C 0.34 C Shift Assignments>> C :: 178.582(D) CA :: 60.268(D) CB :: 38.534(D) CD1 :: 131.633 CD2 :: 131.633 CE1 :: 129.946 CE2 :: 129.946 CZ :: 128.905 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 :: 8.431(D) HA :: 4.283 HB2 :: 3.471 HB3 :: 3.087 HD1 :: 6.933 HD2 :: 6.933 HE1 :: 6.970 HE2 :: 6.970 HZ :: 6.927 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 :: 116.645(D) Ave N Shift Values>> N :: 120.45(4.18) 1.L80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.58 L 0.4 C Shift Assignments>> C :: 179.224(D) CA :: 58.282(D) CB :: 39.998(D) CG :: 27.427 CD1 :: 25.192 CD2 :: 22.438 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.242(D) HA :: 3.537 HB2 :: 1.725 HB3 :: 1.488 HG :: 1.207 HD11 :: 0.359 HD12 :: 0.359 HD13 :: 0.359 HD21 :: 0.432(D) HD22 :: 0.432(D) HD23 :: 0.432(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.094(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 I 0.37 E 0.19 K 0.01 C Shift Assignments>> C :: 178.909(D) CA :: 59.662(D) CB :: 29.005(D) CG :: 37.597 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 :: 8.222(D) HA :: 3.934 HB2 :: 2.393 HB3 :: 2.279 HG2 :: 2.576 HG3 :: 2.374 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.296(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.23 T 0.22 V 0.21 P 0.08 C 0.07 F 0.03 Y 0.03 S 0.03 W 0.02 C Shift Assignments>> C :: 176.658(D) CA :: 61.876(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.043(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.070(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.49 C 0.47 A 0.03 HN Overlap>> 1.V13 1.V13 C Shift Assignments>> C :: 178.631(D) CA :: 57.136(D) CB :: 40.261(D) CG :: 25.647 CD1 :: 24.827 CD2 :: 21.964 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 :: 7.517(D) HA :: 4.045 HB2 :: 2.126 HG :: 1.444 HD11 :: 0.373 HD12 :: 0.373 HD13 :: 0.373 HD21 :: 0.503 HD22 :: 0.503 HD23 :: 0.503 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 :: 121.603(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E84 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> C 0.48 I 0.37 E 0.12 HN Overlap>> 1.L34 1.L34 C Shift Assignments>> C :: 176.686(D) CA :: 60.682(D) CB :: 29.972(D) CG :: 37.867 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 :: 7.803(D) HA :: 3.010 HG2 :: 0.400(A) HG3 :: 2.027 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 :: 117.476(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L85 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.53 C 0.44 A 0.01 C Shift Assignments>> C :: 177.153(D) CA :: 56.793(D) CB :: 40.781(D) CG :: 27.285 CD1 :: 23.117 CD2 :: 25.248 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 :: 6.803(D) HA :: 3.962 HB2 :: 1.148 HB3 :: 0.993 HG :: 0.240(S) HD11 :: 0.430 HD12 :: 0.430 HD13 :: 0.430 HD21 :: 0.189 HD22 :: 0.189 HD23 :: 0.189 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 :: 112.794(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Y86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.7 C 0.29 C Shift Assignments>> C :: 176.204(D) CA :: 60.251(D) CB :: 39.899(D) CD1 :: 133.254 CD2 :: 133.254 CE1 :: 117.881 CE2 :: 117.881 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.682(D) HA :: 3.934 HD1 :: 7.184 HD2 :: 7.184 HE1 :: 6.797 HE2 :: 6.797 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 :: 112.354(D) Ave N Shift Values>> N :: 120.52(4.2) 1.Y87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.72 C 0.27 C Shift Assignments>> C :: 173.713(D) CA :: 55.867(D) CB :: 40.319(D) CD1 :: 133.504 CD2 :: 133.504 CE1 :: 117.978 CE2 :: 117.978 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 :: 8.688(D) HA :: 5.085 HB2 :: 3.358 HB3 :: 2.580 HD1 :: 7.011 HD2 :: 7.011 HE1 :: 6.709 HE2 :: 6.709 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 :: 115.547(D) Ave N Shift Values>> N :: 120.52(4.2) 1.P88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 179.653(D) CA :: 65.340(D) CB :: 30.240 CD :: 50.042 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 :: 4.100 HG2 :: 1.994 HG3 :: 1.994 HD2 :: 3.041 HD3 :: 3.496 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.Q89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 Q 0.2 K 0.12 R 0.09 E 0.05 I 0.04 C Shift Assignments>> C :: 179.411(D) CA :: 58.450(D) CB :: 26.797(D) CG :: 34.340 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 :: 8.560(D) HA :: 4.190 HB2 :: 2.129 HB3 :: 2.223 HG2 :: 2.533 HG3 :: 2.408 HE21 :: 6.972 HE22 :: 7.586 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.209(D) NE2 :: 111.836 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.62 C 0.36 C Shift Assignments>> C :: 178.203(D) CA :: 56.594(D) CB :: 40.806(D) CG :: 26.652 CD1 :: 24.187 CD2 :: 25.132 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 :: 7.693(D) HA :: 4.122 HB2 :: 1.885 HB3 :: 1.815 HG :: 1.537 HD11 :: 0.776(D) HD12 :: 0.776(D) HD13 :: 0.776(D) HD21 :: 0.703 HD22 :: 0.703 HD23 :: 0.703 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 :: 123.413(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Y91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.69 Y 0.3 C Shift Assignments>> C :: 178.148(D) CA :: 62.379(D) CB :: 36.619(D) CD1 :: 132.550 CD2 :: 132.550 CE1 :: 120.122 CE2 :: 120.122 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 :: 8.242(D) HA :: 3.510 HB2 :: 3.181 HB3 :: 2.537 HD1 :: 6.865 HD2 :: 6.865 HE1 :: 6.448 HE2 :: 6.448 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 :: 118.435(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 K 0.43 R 0.11 C Shift Assignments>> C :: 179.330(D) CA :: 58.220(D) CB :: 31.495(D) CG :: 24.941 CD :: 29.315 CE :: 42.050 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 :: 7.810(D) HA :: 4.307 HB2 :: 1.798 HB3 :: 1.872 HG2 :: 1.427 HG3 :: 1.241 HD2 :: 1.548 HD3 :: 1.548 HE2 :: 2.844 HE3 :: 2.831 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 :: 120.480(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.43 R 0.09 HN Overlap>> 1.L118 1.L118 C Shift Assignments>> C :: 177.680(D) CA :: 58.772(D) CB :: 31.369(D) CG :: 24.896 CD :: 29.151 CE :: 41.798 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 :: 7.533(D) HA :: 3.916 HB2 :: 1.922 HB3 :: 1.877 HG2 :: 1.352 HG3 :: 1.498 HD2 :: 1.685 HD3 :: 1.683 HE2 :: 3.004 HE3 :: 3.046 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 :: 120.541(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 177.083(D) CA :: 62.944(D) CB :: 30.508(D) CG1 :: 20.719 CG2 :: 20.182 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 :: 7.639(D) HA :: 3.042 HB :: 1.570 HG11 :: 0.349 HG12 :: 0.349 HG13 :: 0.349 HG21 :: 0.463 HG22 :: 0.463 HG23 :: 0.463 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 111.283(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 176.908(D) CA :: 62.046(D) CB :: 70.936(D) CG2 :: 20.722 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.595(D) HA :: 4.195 HB :: 3.827 HG21 :: 0.542 HG22 :: 0.542 HG23 :: 0.542 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 :: 105.919(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.83 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.722(D) CA :: 45.285(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.003(D) HA2 :: 4.143 HA3 :: 3.774 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.620(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.58 C 0.32 R 0.06 G 0.01 C Shift Assignments>> C :: 174.676(D) CA :: 54.094(D) CB :: 34.200(D) CG :: 24.625 CD :: 29.230 CE :: 42.084 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 :: 8.171(D) HA :: 4.576 HB2 :: 1.674 HB3 :: 1.818 HG2 :: 1.293 HG3 :: 1.293 HD2 :: 1.604 HD3 :: 1.650 HE2 :: 2.990 HE3 :: 2.963 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 :: 120.877(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.33 E 0.22 Q 0.21 K 0.18 R 0.02 M 0.01 C Shift Assignments>> CA :: 53.569(D) CB :: 28.350(D) CG :: 35.476 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 :: 7.979(D) HA :: 4.478 HB2 :: 1.776 HB3 :: 1.935 HG2 :: 2.371 HG3 :: 2.295 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 :: 117.385(D) Ave N Shift Values>> N :: 120.67(3.48) 1.P99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.42 V 0.33 C 0.14 I 0.03 W 0.03 C Shift Assignments>> C :: 175.307(D) CA :: 63.376(D) CB :: 31.359(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) 1.A100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.82 M 0.15 C 0.01 C Shift Assignments>> C :: 178.296(D) CA :: 52.698(D) CB :: 18.708(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.385(D) HA :: 4.123 HB1 :: 1.362 HB2 :: 1.362 HB3 :: 1.362 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.293(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.37 L 0.31 C 0.17 Q 0.04 I 0.02 W 0.02 H 0.02 C Shift Assignments>> C :: 174.164(D) CA :: 56.836 CB :: 25.304(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.123(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 :: 114.405(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.V102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.66 V 0.2 A 0.12 C Shift Assignments>> C :: 177.369(D) CA :: 56.261(D) CB :: 31.436(D) CG1 :: 21.721 CG2 :: 21.082 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 :: 7.703(D) HA :: 3.888 HB :: 1.871 HG11 :: 0.806 HG12 :: 0.806 HG13 :: 0.806 HG21 :: 0.748 HG22 :: 0.748 HG23 :: 0.748 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 :: 115.651(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.83 F 0.15 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> C :: 175.031(D) CA :: 58.292(D) CB :: 34.682(D) CD1 :: 132.203 CD2 :: 132.203 CE1 :: 130.734 CE2 :: 130.734 CZ :: 127.218(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 :: 8.372(D) HA :: 3.942 HB2 :: 3.397 HB3 :: 2.986 HD1 :: 7.130 HD2 :: 7.130 HE1 :: 7.164(D) HE2 :: 7.164(D) HZ :: 6.734(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 117.243(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.24 T 0.2 V 0.18 C 0.08 P 0.05 F 0.04 Y 0.04 S 0.04 W 0.03 E 0.01 R 0.01 C Shift Assignments>> CA :: 61.520(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.283(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 :: 110.810(D) Ave N Shift Values>> N :: 116.28(3.52) 1.M105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.76 M 0.2 I 0.02 C Shift Assignments>> C :: 179.751(D) CA :: 59.258 CB :: 30.960 CG :: 33.749 CE :: 18.253 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.375 HB2 :: 2.285 HB3 :: 2.192 HG2 :: 2.582 HG3 :: 2.570 HE1 :: 2.222 HE2 :: 2.222 HE3 :: 2.222 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.I106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.55 I 0.44 C Shift Assignments>> C :: 177.964(D) CA :: 63.556(D) CB :: 35.442(D) CG1 :: 29.862 CG2 :: 19.656 CD1 :: 13.740 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 :: 8.009(D) HA :: 4.013 HB :: 1.507 HG12 :: 0.900 HG13 :: 0.983 HG21 :: 1.027 HG22 :: 1.027 HG23 :: 1.027 HD11 :: 0.112 HD12 :: 0.112 HD13 :: 0.112 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.561(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.71 C 0.27 C Shift Assignments>> C :: 179.188(D) CA :: 64.502(D) CB :: 36.179(D) CG1 :: 30.175 CG2 :: 17.347 CD1 :: 12.835 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.662(D) HA :: 3.480 HB :: 1.831 HG12 :: 1.837 HG13 :: 1.837 HG21 :: 0.878 HG22 :: 0.878 HG23 :: 0.878 HD11 :: 0.883 HD12 :: 0.883 HD13 :: 0.883 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.056(D) Ave N Shift Values>> N :: 121.46(4.28) 1.D108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 L 0.18 F 0.16 Y 0.12 D 0.11 C 0.07 R 0.05 I 0.01 C Shift Assignments>> C :: 177.563(D) CA :: 57.068(D) CB :: 41.650 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 :: 8.169(D) HA :: 4.397 HB2 :: 2.852 HB3 :: 2.727 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.254(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.77 M 0.15 C 0.03 L 0.02 HN Overlap>> 1.V55 1.V55 C Shift Assignments>> C :: 179.606(D) CA :: 53.909(D) CB :: 19.591(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.928(D) HA :: 4.323 HB1 :: 1.560 HB2 :: 1.560 HB3 :: 1.560 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.716(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 174.850(D) CA :: 58.287(D) CB :: 65.343(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.566(D) HA :: 4.801 HB2 :: 3.903 HB3 :: 3.907 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 :: 110.990(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.46 L 0.25 R 0.14 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.792(D) CA :: 44.413(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.162(D) HA2 :: 4.466 HA3 :: 4.128 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.085(D) Ave N Shift Values>> N :: 109.67(3.87) 1.E112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.44 I 0.31 E 0.21 K 0.01 C Shift Assignments>> C :: 179.581(D) CA :: 59.843(D) CB :: 29.618 CG :: 37.558 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 :: 8.877(D) HA :: 3.912 HB2 :: 1.960 HB3 :: 2.003 HG2 :: 2.307 HG3 :: 2.237 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 :: 119.463(D) Ave N Shift Values>> N :: 120.67(3.48) 1.S113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 177.207(D) CA :: 60.561(D) CB :: 61.860(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.320 HB2 :: 3.921 HB3 :: 3.957 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) 1.G114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 176.455(D) CA :: 46.107(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.501(D) HA2 :: 3.809 HA3 :: 3.993 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.857(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L115 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.78 L 0.16 A 0.05 C Shift Assignments>> C :: 178.129(D) CA :: 57.281(D) CB :: 39.954(D) CG :: 27.157 CD1 :: 21.498 CD2 :: 26.466 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 :: 7.286(D) HG :: 1.323 HD11 :: 0.546 HD12 :: 0.546 HD13 :: 0.546 HD21 :: 0.816 HD22 :: 0.816 HD23 :: 0.816 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 :: 122.111(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.94 C 0.05 HN Overlap>> 1.T134 1.T134 C Shift Assignments>> C :: 176.175(D) CA :: 67.298(D) CB :: 67.699(D) CG2 :: 22.458 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 :: 8.428(D) HA :: 3.521 HB :: 4.150 HG21 :: 1.111 HG22 :: 1.111 HG23 :: 1.111 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 :: 114.777(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Q117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 Q 0.24 K 0.14 R 0.13 E 0.03 I 0.03 C Shift Assignments>> C :: 179.038(D) CA :: 58.532(D) CB :: 27.290(D) CG :: 33.852 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.589(D) HA :: 4.025 HB2 :: 2.166 HB3 :: 2.166 HG2 :: 2.450 HG3 :: 2.473 HE21 :: 6.794 HE22 :: 7.403 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 :: 118.485(D) NE2 :: 111.630 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 L 0.47 HN Overlap>> 1.K93 1.K93 C Shift Assignments>> C :: 181.028(D) CA :: 57.870(D) CB :: 40.337(D) CG :: 27.080 CD1 :: 26.537 CD2 :: 24.005 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 :: 7.495(D) HA :: 4.159 HB2 :: 1.884 HB3 :: 1.574 HG :: 1.759 HD11 :: 0.790 HD12 :: 0.790 HD13 :: 0.790 HD21 :: 0.860 HD22 :: 0.860 HD23 :: 0.860 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.541(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.47 L 0.35 R 0.15 K 0.01 C Shift Assignments>> C :: 178.549(D) CA :: 57.329(D) CB :: 41.730(D) CG :: 26.662 CD1 :: 27.664 CD2 :: 23.623 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.670(D) HA :: 3.931 HB2 :: 1.111 HB3 :: 1.955 HG :: 1.696 HD11 :: 0.740 HD12 :: 0.740 HD13 :: 0.740 HD21 :: 0.630 HD22 :: 0.630 HD23 :: 0.630 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.778(D) Ave N Shift Values>> N :: 121.86(3.9) 1.M120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 M 0.43 A 0.03 C Shift Assignments>> C :: 178.605(D) CA :: 57.835(D) CB :: 32.021(D) CG :: 32.233 CE :: 18.538 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 :: 8.674(D) HA :: 4.153 HB2 :: 2.272 HB3 :: 2.121 HG2 :: 2.826 HG3 :: 2.457 HE1 :: 2.125 HE2 :: 2.125 HE3 :: 2.125 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.044(D) Ave N Shift Values>> N :: 120.09(3.57) 1.T121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.172 CA :: 66.608(D) CB :: 68.315(D) CG2 :: 21.846 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.953(D) HA :: 3.975 HB :: 4.370 HG21 :: 1.351 HG22 :: 1.351 HG23 :: 1.351 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 :: 115.514(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.16 C 0.16 Q 0.11 W 0.11 I 0.1 K 0.09 E 0.08 H 0.07 L 0.07 HN Overlap>> 1.R18 1.R18 C Shift Assignments>> C :: 178.668(D) CA :: 58.238(D) CB :: 27.672(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.756(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 :: 122.812(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.62 V 0.37 C Shift Assignments>> C :: 177.802(D) CA :: 67.191(D) CB :: 30.348(D) CG1 :: 21.165 CG2 :: 25.577 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 :: 8.685(D) HA :: 3.446 HB :: 2.275 HG11 :: 0.749 HG12 :: 0.749 HG13 :: 0.749 HG21 :: 0.987 HG22 :: 0.987 HG23 :: 0.987 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.978(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 M 0.42 HN Overlap>> 1.F17 1.F17 C Shift Assignments>> C :: 179.845(D) CA :: 59.153(D) CB :: 32.245(D) CG :: 32.173 CE :: 16.699 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.926(D) HA :: 4.127 HB2 :: 2.251 HB3 :: 2.198 HG2 :: 2.484 HG3 :: 2.751 HE1 :: 2.067 HE2 :: 2.067 HE3 :: 2.067 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 :: 116.742(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.45 K 0.41 R 0.12 C Shift Assignments>> C :: 180.519(D) CA :: 59.396(D) CB :: 31.830(D) CG :: 25.573 CD :: 29.303 CE :: 42.005 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 :: 8.165(D) HA :: 4.054 HB2 :: 2.051 HB3 :: 1.920 HG2 :: 1.703 HG3 :: 1.464 HD2 :: 1.712 HD3 :: 1.714 HE2 :: 2.950 HE3 :: 2.950 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 :: 120.519(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 K 0.34 L 0.11 G 0.01 C Shift Assignments>> C :: 179.198(D) CA :: 57.362(D) CB :: 42.302(D) CD1 :: 28.402 CD2 :: 23.041 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.830(D) HA :: 4.127 HG :: 2.018 HD11 :: 1.074 HD12 :: 1.074 HD13 :: 1.074 HD21 :: 0.893 HD22 :: 0.893 HD23 :: 0.893 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 :: 121.265(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Q127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 I 0.17 E 0.12 Q 0.09 K 0.05 R 0.03 C Shift Assignments>> C :: 179.816(D) CA :: 59.249(D) CB :: 26.922(D) CG :: 35.320 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 :: 8.995(D) HA :: 3.890 HB2 :: 1.901 HB3 :: 2.354 HG2 :: 2.801 HG3 :: 2.360 HE21 :: 6.728 HE22 :: 7.643 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 :: 119.285(D) NE2 :: 109.610 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.39 K 0.34 R 0.25 C Shift Assignments>> C :: 177.824(D) CA :: 58.382(D) CB :: 30.903(D) CG :: 25.347 CD :: 28.560 CE :: 42.309 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 :: 7.561(D) HA :: 4.128 HB2 :: 2.041 HB3 :: 1.946 HG2 :: 1.530 HG3 :: 1.674 HD2 :: 1.821 HD3 :: 1.681 HE2 :: 3.063 HE3 :: 3.063 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 :: 120.029(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.43 K 0.39 R 0.16 HN Overlap>> 1.D66 1.D66 C Shift Assignments>> C :: 179.053(D) CA :: 58.448(D) CB :: 30.797(D) CG :: 24.849 CD :: 28.882 CE :: 41.942 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 :: 7.867(D) HA :: 4.245 HB2 :: 2.103 HB3 :: 2.031 HG2 :: 1.576 HG3 :: 1.668 HD2 :: 1.835 HD3 :: 1.809 HE2 :: 3.035 HE3 :: 2.963 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 :: 120.143(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.6 C 0.39 C Shift Assignments>> C :: 179.570(D) CA :: 67.066(D) CB :: 30.833(D) CG1 :: 21.581 CG2 :: 25.084 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 :: 8.684(D) HA :: 3.499 HB :: 2.228 HG11 :: 0.938 HG12 :: 0.938 HG13 :: 0.938 HG21 :: 1.091 HG22 :: 1.091 HG23 :: 1.091 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 :: 117.932(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 Q 0.22 K 0.14 R 0.09 E 0.05 I 0.04 C Shift Assignments>> C :: 178.906(D) CA :: 59.096(D) CB :: 27.448(D) CG :: 34.064 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.984(D) HA :: 4.049 HB2 :: 2.340 HB3 :: 2.273 HG2 :: 2.485 HG3 :: 2.540 HE21 :: 6.820 HE22 :: 7.482 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.310(D) NE2 :: 110.749 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.27 F 0.27 C 0.14 D 0.1 L 0.07 I 0.06 N 0.04 C Shift Assignments>> C :: 179.736(D) CA :: 57.084(D) CB :: 39.406(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 :: 8.731(D) HA :: 4.434 HB2 :: 2.921 HB3 :: 2.697(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.896(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L133 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 L 0.26 R 0.25 K 0.01 G 0.01 C Shift Assignments>> C :: 179.127(D) CA :: 57.597(D) CB :: 42.129(D) CG :: 27.224 CD1 :: 27.750 CD2 :: 22.957 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.733(D) HA :: 4.151 HB2 :: 1.330 HB3 :: 2.085 HG :: 2.014 HD11 :: 0.966 HD12 :: 0.966 HD13 :: 0.966 HD21 :: 0.890 HD22 :: 0.890 HD23 :: 0.890 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.103(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T134 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 HN Overlap>> 1.T116 1.T116 C Shift Assignments>> C :: 177.160(D) CA :: 66.901(D) CB :: 68.155(D) CG2 :: 21.171 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 :: 8.407(D) HA :: 3.862 HB :: 4.363 HG21 :: 1.292 HG22 :: 1.292 HG23 :: 1.292 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 :: 114.822(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A135 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.59 A 0.36 I 0.02 C 0.01 C Shift Assignments>> C :: 180.512(D) CA :: 54.529(D) CB :: 17.166(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.852(D) HA :: 4.225 HB1 :: 1.579 HB2 :: 1.579 HB3 :: 1.579 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.993(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L136 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.61 C 0.36 R 0.01 C Shift Assignments>> C :: 179.634(D) CA :: 56.830(D) CB :: 41.310(D) CG :: 26.860 CD1 :: 25.093 CD2 :: 23.563 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 :: 7.674(D) HA :: 4.208 HB2 :: 2.044 HB3 :: 1.676 HG :: 1.849 HD11 :: 0.976 HD12 :: 0.976 HD13 :: 0.976 HD21 :: 0.936 HD22 :: 0.936 HD23 :: 0.936 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.930(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L137 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.57 C 0.36 R 0.05 C Shift Assignments>> C :: 178.532(D) CA :: 56.417(D) CB :: 41.504(D) CG :: 27.365 CD1 :: 25.924 CD2 :: 24.348 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 :: 7.943(D) HA :: 4.154 HB2 :: 1.839 HB3 :: 1.734 HG :: 1.772 HD11 :: 0.985 HD12 :: 0.985 HD13 :: 0.985 HD21 :: 0.914 HD22 :: 0.914 HD23 :: 0.914 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.513(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S138 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.917(D) CA :: 59.126(D) CB :: 62.980(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.906(D) HA :: 4.470 HB2 :: 4.004 HB3 :: 4.005 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 :: 113.781(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S139 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T31 1.T31 C Shift Assignments>> C :: 174.638(D) CA :: 58.306(D) CB :: 63.259(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.897(D) HA :: 4.520 HB2 :: 3.980 HB3 :: 3.965 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.332(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K140 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.47 C 0.37 R 0.15 C Shift Assignments>> C :: 176.243(D) CA :: 55.983(D) CB :: 31.931(D) CG :: 24.561 CD :: 29.028 CE :: 41.964 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 :: 8.009(D) HA :: 4.412 HB2 :: 1.945 HB3 :: 1.841 HG2 :: 1.505 HG3 :: 1.505 HD2 :: 1.714 HD3 :: 1.714 HE2 :: 3.040 HE3 :: 3.040 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 :: 122.637(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D141 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 L 0.2 N 0.14 F 0.09 Y 0.07 K 0.07 C 0.05 C Shift Assignments>> C :: 175.127(D) CA :: 54.066(D) CB :: 40.880(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 :: 8.226(D) HA :: 4.712 HB2 :: 2.778 HB3 :: 2.582 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.600(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D142 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.24 K 0.2 D 0.2 F 0.1 Y 0.07 R 0.06 C 0.05 N 0.02 C Shift Assignments>> C :: 181.119(D) CA :: 55.522(D) CB :: 41.770(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.848(D) HA :: 4.387 HB2 :: 2.654 HB3 :: 2.608 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 125.697(D) Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 2 #Clerical: 134 #Suspicious: 5 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 142 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 142 #Suspicious: 0 C Shift Results: #Consistent: 232 #Duplicate: 403 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 827 #Duplicate: 156 #Unknown: 0 #Suspicious: 7 #Anomalous: 1 N Shift Results: #Consistent: 10 #Duplicate: 129 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.S2 C = 174.184(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.9989e-01 1.S2 CA = 58.524(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2456e-01 1.S2 CB = 64.465(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.5320e-01 1.D3 C = 175.800(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.3171e-01 1.D3 CA = 54.275(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.3801e-01 1.D3 H = 8.381(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.0257e-01 1.D3 N = 122.023(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.2207e-01 1.Y4 C = 175.599(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.2034e-01 1.Y4 CA = 57.146(D), Expected = 58.13, Std = 2.5100, ChiSquare = 6.9503e-01 1.Y4 CB = 37.998(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.4051e-01 1.Y4 CD1 = 133.207(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.0877e-01 1.Y4 CD2 = 133.207(D), Expected = 132.73, Std = 1.3000, ChiSquare = 7.1368e-01 1.Y4 H = 7.995(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.5617e-01 1.Y4 HD1 = 7.145(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.7358e-01 1.Y4 HD2 = 7.145(D), Expected = 6.93, Std = 0.3000, ChiSquare = 4.7358e-01 1.Y4 N = 118.997(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.1689e-01 1.E5 C = 175.510(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.8553e-01 1.E5 CA = 55.868(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.8722e-01 1.E5 CB = 29.957(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.7542e-01 1.E5 H = 8.218(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.4944e-01 1.E5 N = 122.018(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.9849e-01 1.N6 C = 174.947(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.5680e-01 1.N6 CA = 53.170(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.4398e-01 1.N6 CB = 38.966(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.7027e-01 1.N6 H = 8.302(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.5190e-01 1.N6 N = 119.375(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.1208e-01 1.D7 C = 175.522(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.1587e-01 1.D7 CA = 52.893(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.7604e-01 1.D8 CA = 55.701(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.1846e-01 1.D8 H = 8.403(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.7261e-01 1.D8 N = 121.199(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.8690e-01 1.C10 C = 177.441(D), Expected = 174.95, Std = 2.0700, ChiSquare = 2.2883e-01 1.C10 H = 7.353(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.2168e-01 1.C10 HB3 = 1.118(S), Expected = 2.89, Std = 0.4600, ChiSquare = 1.1707e-04 1.C10 N = 120.125(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.9226e-01 1.W11 C = 179.199(D), Expected = 176.12, Std = 2.0100, ChiSquare = 1.2556e-01 1.W11 CA = 60.653(D), Expected = 57.66, Std = 2.5800, ChiSquare = 2.4602e-01 1.W11 CB = 28.338(D), Expected = 30.01, Std = 2.0100, ChiSquare = 4.0550e-01 1.W11 CD1 = 127.640(D), Expected = 126.51, Std = 1.8300, ChiSquare = 5.3691e-01 1.W11 CE3 = 120.225(D), Expected = 120.43, Std = 1.7900, ChiSquare = 9.0882e-01 1.W11 CZ2 = 114.156(D), Expected = 114.26, Std = 1.1200, ChiSquare = 9.2602e-01 1.W11 CZ3 = 121.816(D), Expected = 121.35, Std = 1.5300, ChiSquare = 7.6069e-01 1.W11 CH2 = 124.410(D), Expected = 123.86, Std = 1.4200, ChiSquare = 6.9852e-01 1.W11 H = 7.360(D), Expected = 8.29, Std = 0.7900, ChiSquare = 2.3911e-01 1.W11 HD1 = 7.533(D), Expected = 7.14, Std = 0.3600, ChiSquare = 2.7498e-01 1.W11 HE1 = 9.625(D), Expected = 10.08, Std = 0.6600, ChiSquare = 4.9058e-01 1.W11 HE3 = 7.689(D), Expected = 7.31, Std = 0.4100, ChiSquare = 3.5528e-01 1.W11 HZ2 = 6.908(D), Expected = 7.28, Std = 0.3300, ChiSquare = 2.5963e-01 1.W11 HZ3 = 6.635(D), Expected = 6.86, Std = 0.4000, ChiSquare = 5.7378e-01 1.W11 HH2 = 6.510(D), Expected = 6.98, Std = 0.3900, ChiSquare = 2.2815e-01 1.W11 N = 114.841(D), Expected = 121.68, Std = 4.1800, ChiSquare = 1.0181e-01 1.W11 NE1 = 127.357(D), Expected = 129.32, Std = 2.1100, ChiSquare = 3.5220e-01 1.S12 C = 177.297(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.1961e-01 1.S12 CA = 61.599(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.6428e-01 1.S12 CB = 62.026(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.3066e-01 1.S12 H = 8.203(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.9616e-01 1.S12 N = 115.068(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.3061e-01 1.V13 C = 178.697(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.0535e-01 1.V13 CA = 64.865(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.0630e-01 1.V13 CB = 30.867(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.9798e-01 1.V13 H = 7.506(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.4194e-01 1.V13 N = 121.586(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.2174e-01 1.L14 CA = 55.956(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.7466e-01 1.L14 CB = 40.787(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.1788e-01 1.L14 H = 7.384(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.9307e-01 1.L14 N = 117.598(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.7447e-01 1.E15 C = 179.786(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.3481e-01 1.E15 CA = 59.210(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.6583e-01 1.E15 CB = 28.558(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.9857e-01 1.E15 H = 8.071(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.6067e-01 1.E15 N = 120.258(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.0576e-01 1.G16 C = 174.758(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.3668e-01 1.G16 CA = 45.694(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.9740e-01 1.G16 H = 8.070(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.8916e-01 1.G16 N = 105.403(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.7021e-01 1.F17 CA = 57.217(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.3702e-01 1.F17 CB = 39.382(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.7112e-01 1.F17 H = 7.939(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.5873e-01 1.F17 N = 116.773(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.7904e-01 1.R18 C = 178.326(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.4525e-01 1.R18 CA = 61.634(D), Expected = 56.77, Std = 2.3100, ChiSquare = 3.5237e-02 1.R18 CB = 29.871(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.5054e-01 1.R18 H = 7.759(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.3039e-01 1.R18 N = 122.908(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.6676e-01 1.V19 C = 178.515(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.2759e-01 1.V19 H = 8.638(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.0348e-01 1.V19 N = 118.292(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.3045e-01 1.T20 C = 176.156(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.5852e-01 1.T20 CA = 66.390(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.0739e-01 1.T20 CB = 68.248(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.6324e-01 1.T20 H = 7.652(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.4293e-01 1.T20 N = 119.133(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.3440e-01 1.L21 C = 179.046(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.9909e-01 1.L21 CA = 58.375(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.9586e-01 1.L21 CB = 41.267(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.7904e-01 1.L21 H = 8.585(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.8496e-01 1.L21 N = 118.324(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.6458e-01 1.T22 C = 175.407(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.2229e-01 1.T22 CA = 64.015(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.8828e-01 1.T22 CB = 68.603(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.8931e-01 1.T22 H = 8.517(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.5504e-01 1.T22 N = 106.007(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.7515e-02 1.S23 C = 175.268(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.0636e-01 1.S23 CA = 60.499(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.9011e-01 1.S23 CB = 63.402(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.8799e-01 1.S23 H = 7.556(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.1978e-01 1.S23 N = 114.435(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.0018e-01 1.V24 C = 176.008(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.3819e-01 1.V24 CA = 63.617(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.9354e-01 1.V24 CB = 33.393(D), Expected = 32.73, Std = 1.7900, ChiSquare = 7.1109e-01 1.V24 H = 7.373(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.7111e-01 1.V24 N = 117.895(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.7476e-01 1.I25 C = 174.506(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.8393e-01 1.I25 CA = 62.693(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.8614e-01 1.I25 CB = 37.674(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.3602e-01 1.I25 H = 7.137(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2786e-02 1.I25 N = 116.549(D), Expected = 121.46, Std = 4.2800, ChiSquare = 2.5120e-01 1.D26 C = 176.597(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.1037e-01 1.D26 CA = 49.069(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.6235e-03 1.D26 CB = 40.675(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.9930e-01 1.D26 H = 7.922(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.0352e-01 1.D26 N = 124.240(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.5234e-01 1.P27 C = 177.419(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.5773e-01 1.P27 CA = 64.472(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.5246e-01 1.P27 CG = 30.709(D), Expected = 27.17, Std = 1.0900, ChiSquare = 1.1671e-03 1.S28 C = 175.196(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3771e-01 1.S28 CA = 60.607(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.6198e-01 1.S28 CB = 62.398(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.4349e-01 1.S28 H = 8.046(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.9165e-01 1.S28 N = 112.571(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.9202e-01 1.R29 C = 177.345(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.4509e-01 1.R29 CA = 56.449(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8948e-01 1.R29 CB = 30.252(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.0660e-01 1.R29 H = 7.652(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.3508e-01 1.R29 N = 119.809(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.8770e-01 1.I30 C = 176.368(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.8732e-01 1.I30 CA = 61.090(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.4615e-01 1.I30 CB = 38.457(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.3175e-01 1.I30 H = 6.652(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.6660e-02 1.I30 N = 104.268(S), Expected = 121.46, Std = 4.2800, ChiSquare = 5.8988e-05 1.T31 CA = 68.349(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.7962e-02 1.T31 CB = 67.091(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.0544e-01 1.T31 H = 7.947(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.3651e-01 1.T31 N = 116.302(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.5269e-01 1.P32 C = 179.404(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.8813e-02 1.P32 CA = 66.354(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.6649e-02 1.P32 CB = 29.969(D), Expected = 31.85, Std = 1.1800, ChiSquare = 1.1092e-01 1.Y33 C = 178.152(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.6669e-01 1.Y33 CA = 61.253(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.1342e-01 1.Y33 CB = 38.950(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.6399e-01 1.Y33 H = 7.634(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.4736e-01 1.Y33 HE1 = 6.505(D), Expected = 6.70, Std = 0.2300, ChiSquare = 3.9654e-01 1.Y33 HE2 = 6.505(D), Expected = 6.71, Std = 0.2300, ChiSquare = 3.7277e-01 1.Y33 N = 118.667(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.5907e-01 1.L34 C = 179.753(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.6288e-01 1.L34 CA = 57.348(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1721e-01 1.L34 CB = 40.767(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.1179e-01 1.L34 H = 7.827(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.3526e-01 1.L34 N = 117.501(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.6370e-01 1.R35 C = 181.301(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.5981e-02 1.R35 CA = 58.389(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.8339e-01 1.R35 CB = 28.676(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.6872e-01 1.R35 H = 9.004(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.1040e-01 1.R35 N = 120.285(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.8870e-01 1.Q36 C = 177.835(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.3418e-01 1.Q36 CA = 58.236(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.3627e-01 1.Q36 CB = 27.556(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.6929e-01 1.Q36 H = 8.039(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.5901e-01 1.Q36 N = 121.310(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.9325e-01 1.C37 C = 173.021(D), Expected = 174.95, Std = 2.0700, ChiSquare = 3.5140e-01 1.C37 CA = 61.321(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.6430e-01 1.C37 CB = 27.658(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.2140e-01 1.C37 H = 7.469(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.6925e-01 1.C37 N = 113.620(D), Expected = 120.17, Std = 4.6400, ChiSquare = 1.5806e-01 1.K38 C = 176.208(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.2899e-01 1.K38 CA = 57.048(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.6447e-01 1.K38 CB = 27.601(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.5550e-03 1.K38 H = 7.903(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.3241e-01 1.K38 N = 111.362(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.0177e-02 1.V39 C = 173.622(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.9299e-01 1.V39 CA = 60.992(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.0043e-01 1.V39 CB = 30.941(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.1758e-01 1.V39 H = 7.231(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.1397e-01 1.V39 N = 107.930(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.6179e-03 1.L40 C = 175.305(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9476e-01 1.L40 CA = 52.554(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.5003e-01 1.L40 CB = 45.062(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.4324e-01 1.L40 H = 6.678(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.6955e-02 1.L40 HA = 4.708(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.0907e-01 1.L40 HB2 = 1.443(D), Expected = 1.61, Std = 0.3400, ChiSquare = 6.2330e-01 1.L40 HB3 = 1.065(D), Expected = 1.52, Std = 0.3600, ChiSquare = 2.0627e-01 1.L40 N = 118.346(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.6757e-01 1.N41 C = 174.680(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.4170e-01 1.N41 CA = 51.213(D), Expected = 53.54, Std = 1.8800, ChiSquare = 2.1580e-01 1.N41 CB = 37.556(D), Expected = 38.69, Std = 1.6900, ChiSquare = 5.0222e-01 1.N41 H = 9.690(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.2125e-02 1.N41 N = 125.655(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.5170e-02 1.P42 C = 178.681(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.0096e-01 1.P42 CA = 65.787(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.0600e-01 1.P42 CB = 30.912(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.2666e-01 1.D43 C = 178.682(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.9223e-01 1.D43 CA = 56.329(D), Expected = 54.69, Std = 2.0300, ChiSquare = 4.1944e-01 1.D43 CB = 39.011(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.4862e-01 1.D43 H = 8.346(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.5051e-01 1.D43 N = 116.317(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.6163e-01 1.D44 C = 177.973(D), Expected = 176.40, Std = 1.7500, ChiSquare = 3.6873e-01 1.D44 CA = 56.477(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.7870e-01 1.D44 CB = 41.282(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.0402e-01 1.D44 H = 7.737(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.2319e-01 1.D44 N = 120.660(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.9793e-01 1.E45 C = 177.779(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.4111e-01 1.E45 CA = 59.648(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6533e-01 1.E45 CB = 29.088(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.9193e-01 1.E45 H = 7.822(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.8923e-01 1.E45 N = 118.125(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.6458e-01 1.E46 C = 178.865(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.0627e-01 1.E46 CA = 58.627(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.3174e-01 1.E46 CB = 28.689(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.4247e-01 1.E46 H = 7.839(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.0529e-01 1.E46 N = 117.150(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.1178e-01 1.Q47 C = 177.137(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.7149e-01 1.Q47 CA = 57.823(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.5820e-01 1.Q47 CB = 28.055(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.3287e-01 1.Q47 H = 7.658(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.4082e-01 1.Q47 N = 117.363(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.8271e-01 1.V48 C = 176.306(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.1806e-01 1.V48 CA = 63.859(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.3217e-01 1.V48 CB = 31.416(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.6290e-01 1.V48 H = 7.523(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.5230e-01 1.V48 N = 114.905(D), Expected = 121.14, Std = 4.5400, ChiSquare = 1.6964e-01 1.L49 C = 179.021(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.0501e-01 1.L49 CA = 55.498(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.5432e-01 1.L49 CB = 41.348(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.0886e-01 1.L49 H = 7.804(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.1222e-01 1.L49 N = 115.162(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5900e-02 1.S50 C = 173.985(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.1199e-01 1.S50 CA = 57.733(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.3350e-01 1.S50 CB = 63.814(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.9245e-01 1.S50 H = 7.965(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.9341e-01 1.S50 N = 113.354(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.0583e-01 1.D51 CA = 51.796(D), Expected = 54.69, Std = 2.0300, ChiSquare = 1.5398e-01 1.D51 CB = 42.205(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.1341e-01 1.D51 H = 7.946(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.3028e-01 1.D51 N = 123.240(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.0223e-01 1.P52 C = 177.191(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.7025e-01 1.P52 CA = 63.588(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.6522e-01 1.P52 CB = 31.045(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.9511e-01 1.N53 C = 175.650(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.3188e-01 1.N53 CA = 53.557(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.9279e-01 1.N53 CB = 38.494(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0767e-01 1.N53 H = 8.696(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.7202e-01 1.N53 N = 116.198(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.9783e-01 1.L54 C = 176.339(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.4232e-01 1.L54 CA = 55.057(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.9153e-01 1.L54 CB = 40.826(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.2990e-01 1.L54 H = 8.052(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8420e-01 1.L54 N = 123.629(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.5012e-01 1.V55 C = 177.229(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.9708e-01 1.V55 CA = 63.984(D), Expected = 62.49, Std = 2.8600, ChiSquare = 6.0141e-01 1.V55 CB = 31.432(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.6837e-01 1.V55 H = 7.936(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.9725e-01 1.V55 N = 117.819(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.6448e-01 1.I56 CA = 60.829(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.7073e-01 1.I56 CB = 37.485(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7083e-01 1.I56 H = 7.675(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.7362e-01 1.I56 N = 119.869(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.1009e-01 1.R57 C = 178.210(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.7524e-01 1.R57 CA = 60.412(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.1488e-01 1.R57 CB = 29.547(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.2866e-01 1.K58 C = 179.840(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.0960e-01 1.K58 CA = 59.029(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.4466e-01 1.K58 CB = 31.842(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.9432e-01 1.K58 H = 8.437(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8058e-01 1.K58 N = 115.957(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.7672e-01 1.R59 C = 179.322(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.5143e-01 1.R59 CA = 57.733(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.7676e-01 1.R59 CB = 28.966(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.4336e-01 1.R59 H = 7.310(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.2736e-01 1.R59 N = 118.097(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.6264e-01 1.K60 C = 178.790(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.8237e-01 1.K60 CA = 59.095(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.2956e-01 1.K60 CB = 31.864(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.0291e-01 1.K60 H = 8.019(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7564e-01 1.K60 N = 119.968(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.7411e-01 1.V61 C = 177.523(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.1655e-01 1.V61 CA = 66.248(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.8885e-01 1.V61 CB = 29.985(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.2515e-01 1.V61 H = 8.311(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.7500e-01 1.V61 N = 116.882(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.4830e-01 1.G62 C = 175.148(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.9664e-01 1.G62 CA = 47.349(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3575e-01 1.G62 H = 7.719(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.4722e-01 1.G62 N = 106.433(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.0291e-01 1.V63 C = 177.789(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.5363e-01 1.V63 CA = 65.758(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.5318e-01 1.V63 CB = 30.511(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.1510e-01 1.V63 H = 7.632(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.2606e-01 1.V63 N = 121.278(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7575e-01 1.L64 C = 177.969(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.2099e-01 1.L64 CA = 57.813(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.0321e-01 1.L64 CB = 39.914(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.0250e-01 1.L64 H = 7.841(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.4953e-01 1.L64 N = 119.750(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.8849e-01 1.L65 C = 178.431(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.6675e-01 1.L65 CA = 57.755(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.1618e-01 1.L65 CB = 39.814(D), Expected = 42.31, Std = 1.8800, ChiSquare = 1.8429e-01 1.L65 H = 8.327(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8137e-01 1.L65 N = 117.186(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.3074e-01 1.D66 C = 179.328(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.4299e-02 1.D66 CA = 57.046(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4581e-01 1.D66 CB = 39.242(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.1196e-01 1.D66 H = 7.794(D), Expected = 8.31, Std = 0.5800, ChiSquare = 3.7365e-01 1.D66 N = 120.096(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.8588e-01 1.I67 C = 179.792(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.0060e-02 1.I67 CA = 65.059(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.9811e-01 1.I67 CB = 37.509(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7893e-01 1.I67 H = 8.150(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.4839e-01 1.I67 N = 120.680(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5539e-01 1.L68 C = 180.178(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.0738e-01 1.L68 CA = 56.850(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.6363e-01 1.L68 CB = 41.362(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.1408e-01 1.L68 H = 8.382(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.1510e-01 1.L68 N = 119.629(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.6729e-01 1.Q69 C = 178.528(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.5536e-01 1.Q69 CA = 57.859(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.4695e-01 1.Q69 CB = 26.220(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.0271e-01 1.Q69 H = 7.805(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.8181e-01 1.Q69 HA = 2.696(S), Expected = 4.27, Std = 0.4400, ChiSquare = 3.4720e-04 1.Q69 HG2 = 1.380(S), Expected = 2.32, Std = 0.2700, ChiSquare = 4.9865e-04 1.Q69 HG3 = 1.048(S), Expected = 2.29, Std = 0.2900, ChiSquare = 1.8459e-05 1.Q69 N = 119.855(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.9224e-01 1.R70 C = 177.633(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.4687e-01 1.R70 CA = 57.748(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.7202e-01 1.R70 CB = 29.034(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.6262e-01 1.R70 H = 7.261(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.0851e-01 1.R70 N = 117.714(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.0170e-01 1.T71 C = 176.073(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.8374e-01 1.T71 CA = 62.051(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4797e-01 1.T71 CB = 69.108(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.0276e-01 1.T71 H = 7.670(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.5791e-01 1.T71 N = 108.693(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.5671e-01 1.G72 C = 175.097(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.1398e-01 1.G72 CA = 46.176(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.3762e-01 1.G72 H = 7.814(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.2729e-01 1.G72 N = 109.672(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.9959e-01 1.H73 C = 177.239(D), Expected = 175.25, Std = 1.9700, ChiSquare = 3.1267e-01 1.H73 CA = 60.596(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.7648e-02 1.H73 CB = 30.439(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.2341e-01 1.H73 CD2 = 119.678(D), Expected = 120.49, Std = 3.4200, ChiSquare = 8.1233e-01 1.H73 CE1 = 140.327(D), Expected = 137.71, Std = 2.1200, ChiSquare = 2.1704e-01 1.H73 H = 9.412(D), Expected = 8.24, Std = 0.6800, ChiSquare = 8.4793e-02 1.H73 HD2 = 7.141(D), Expected = 7.00, Std = 0.4300, ChiSquare = 7.4298e-01 1.H73 HE1 = 7.990(D), Expected = 7.95, Std = 0.4800, ChiSquare = 9.3359e-01 1.H73 N = 128.184(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.3712e-02 1.K74 C = 178.312(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.0316e-01 1.K74 CA = 59.621(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.2471e-01 1.K74 CB = 31.345(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.1691e-01 1.K74 H = 8.582(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.1354e-01 1.K74 N = 116.149(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.9360e-01 1.G75 C = 174.989(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.5170e-01 1.G75 CA = 47.406(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.2495e-01 1.G75 H = 7.164(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.2838e-02 1.G75 N = 105.333(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.6243e-01 1.Y76 C = 176.109(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.2163e-01 1.Y76 CA = 61.253(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.1342e-01 1.Y76 CB = 36.576(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.0395e-01 1.Y76 CD1 = 131.706(D), Expected = 132.77, Std = 1.1700, ChiSquare = 3.6314e-01 1.Y76 CD2 = 131.706(D), Expected = 132.73, Std = 1.3000, ChiSquare = 4.3088e-01 1.Y76 CE1 = 118.577(D), Expected = 117.93, Std = 1.1900, ChiSquare = 5.8665e-01 1.Y76 CE2 = 118.577(D), Expected = 117.90, Std = 1.1800, ChiSquare = 5.6615e-01 1.Y76 H = 7.579(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.1007e-01 1.Y76 HD1 = 5.752(S), Expected = 6.93, Std = 0.3000, ChiSquare = 8.6131e-05 1.Y76 HD2 = 5.752(S), Expected = 6.93, Std = 0.3000, ChiSquare = 8.6131e-05 1.Y76 HE1 = 6.376(D), Expected = 6.70, Std = 0.2300, ChiSquare = 1.5892e-01 1.Y76 HE2 = 6.376(D), Expected = 6.71, Std = 0.2300, ChiSquare = 1.4645e-01 1.Y76 N = 123.276(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.1170e-01 1.V77 C = 179.415(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.5785e-02 1.V77 CA = 65.934(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.2851e-01 1.V77 CB = 30.765(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.7231e-01 1.V77 H = 8.074(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.4716e-01 1.V77 N = 117.652(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.4232e-01 1.A78 C = 178.787(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.2304e-01 1.A78 CA = 55.099(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.2247e-01 1.A78 CB = 19.617(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.4012e-01 1.A78 H = 8.208(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.8936e-01 1.A78 N = 120.636(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.6370e-01 1.F79 C = 178.582(D), Expected = 175.42, Std = 1.9900, ChiSquare = 1.1207e-01 1.F79 CA = 60.268(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.9457e-01 1.F79 CB = 38.534(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.8602e-01 1.F79 H = 8.431(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.2145e-01 1.F79 N = 116.645(D), Expected = 120.45, Std = 4.1800, ChiSquare = 3.6267e-01 1.L80 C = 179.224(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.5920e-01 1.L80 CA = 58.282(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.1139e-01 1.L80 CB = 39.998(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.1878e-01 1.L80 H = 8.242(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.8527e-01 1.L80 HD21 = 0.432(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.0414e-01 1.L80 HD22 = 0.432(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.0414e-01 1.L80 HD23 = 0.432(D), Expected = 0.73, Std = 0.2900, ChiSquare = 3.0414e-01 1.L80 N = 120.094(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.5068e-01 1.E81 C = 178.909(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.9573e-01 1.E81 CA = 59.662(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.6247e-01 1.E81 CB = 29.005(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.5902e-01 1.E81 H = 8.222(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.5476e-01 1.E81 N = 118.296(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.9512e-01 1.S82 C = 176.658(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.3606e-01 1.S82 CA = 61.876(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.2735e-01 1.S82 H = 8.043(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.8791e-01 1.S82 N = 115.070(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.3103e-01 1.L83 C = 178.631(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.0722e-01 1.L83 CA = 57.136(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.7663e-01 1.L83 CB = 40.261(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.7576e-01 1.L83 H = 7.517(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.7268e-01 1.L83 N = 121.603(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4746e-01 1.E84 C = 176.686(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.2482e-01 1.E84 CA = 60.682(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.0770e-01 1.E84 CB = 29.972(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.8237e-01 1.E84 H = 7.803(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.7174e-01 1.E84 HG2 = 0.400(A), Expected = 2.27, Std = 0.2100, ChiSquare = 5.3501e-19 1.E84 N = 117.476(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.5872e-01 1.L85 C = 177.153(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.3439e-01 1.L85 CA = 56.793(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.8184e-01 1.L85 CB = 40.781(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.1605e-01 1.L85 H = 6.803(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8136e-02 1.L85 HG = 0.240(S), Expected = 1.51, Std = 0.3300, ChiSquare = 1.1885e-04 1.L85 N = 112.794(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.0093e-02 1.Y86 C = 176.204(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.8620e-01 1.Y86 CA = 60.251(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.9810e-01 1.Y86 CB = 39.899(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.8866e-01 1.Y86 H = 7.682(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.8213e-01 1.Y86 N = 112.354(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.1861e-02 1.Y87 C = 173.713(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.9658e-01 1.Y87 CA = 55.867(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.6727e-01 1.Y87 CB = 40.319(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.4372e-01 1.Y87 H = 8.688(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.1418e-01 1.Y87 N = 115.547(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.3639e-01 1.P88 C = 179.653(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.4541e-02 1.P88 CA = 65.340(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.8605e-01 1.Q89 C = 179.411(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.1178e-01 1.Q89 CA = 58.450(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.7967e-01 1.Q89 CB = 26.797(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.8857e-01 1.Q89 H = 8.560(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.6443e-01 1.Q89 N = 117.209(D), Expected = 119.89, Std = 3.6000, ChiSquare = 4.5644e-01 1.L90 C = 178.203(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.4012e-01 1.L90 CA = 56.594(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.4747e-01 1.L90 CB = 40.806(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.2371e-01 1.L90 H = 7.693(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.0872e-01 1.L90 HD11 = 0.776(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.2602e-01 1.L90 HD12 = 0.776(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.2602e-01 1.L90 HD13 = 0.776(D), Expected = 0.75, Std = 0.2800, ChiSquare = 9.2602e-01 1.L90 N = 123.413(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.9048e-01 1.Y91 C = 178.148(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.6731e-01 1.Y91 CA = 62.379(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.0488e-02 1.Y91 CB = 36.619(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.1113e-01 1.Y91 H = 8.242(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.1491e-01 1.Y91 N = 118.435(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.1959e-01 1.K92 C = 179.330(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.7862e-01 1.K92 CA = 58.220(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.6376e-01 1.K92 CB = 31.495(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.6690e-01 1.K92 H = 7.810(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.2652e-01 1.K92 N = 120.480(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.7982e-01 1.K93 C = 177.680(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.0306e-01 1.K93 CA = 58.772(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.0757e-01 1.K93 CB = 31.369(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.2469e-01 1.K93 H = 7.533(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.7352e-01 1.K93 N = 120.541(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.9260e-01 1.V94 C = 177.083(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.4130e-01 1.V94 CA = 62.944(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.7387e-01 1.V94 CB = 30.508(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.1448e-01 1.V94 H = 7.639(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.3123e-01 1.V94 N = 111.283(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.9920e-02 1.T95 C = 176.908(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.7848e-01 1.T95 CA = 62.046(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4644e-01 1.T95 CB = 70.936(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.5937e-01 1.T95 H = 7.595(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.9819e-01 1.T95 N = 105.919(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.5478e-02 1.G96 C = 173.722(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.3725e-01 1.G96 CA = 45.285(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.6131e-01 1.G96 H = 8.003(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.1491e-01 1.G96 N = 111.620(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.1435e-01 1.K97 C = 174.676(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.2610e-01 1.K97 CA = 54.094(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.9422e-01 1.K97 CB = 34.200(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.2828e-01 1.K97 H = 8.171(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.7474e-01 1.K97 N = 120.877(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.6340e-01 1.E98 CA = 53.569(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.2696e-02 1.E98 CB = 28.350(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.3449e-01 1.E98 H = 7.979(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.5190e-01 1.E98 N = 117.385(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.4519e-01 1.P99 C = 175.307(D), Expected = 176.75, Std = 1.5100, ChiSquare = 3.3926e-01 1.P99 CA = 63.376(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.7586e-01 1.P99 CB = 31.359(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.7734e-01 1.A100 C = 178.296(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.9407e-01 1.A100 CA = 52.698(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.2335e-01 1.A100 CB = 18.708(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.6892e-01 1.A100 H = 8.385(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.5783e-01 1.A100 N = 128.293(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.5265e-01 1.R101 C = 174.164(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.6855e-01 1.R101 CB = 25.304(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.1918e-03 1.R101 H = 9.123(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.4775e-01 1.R101 N = 114.405(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.2251e-02 1.V102 C = 177.369(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.5730e-01 1.V102 CA = 56.261(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.9408e-02 1.V102 CB = 31.436(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.6974e-01 1.V102 H = 7.703(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.8097e-01 1.V102 N = 115.651(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.2665e-01 1.F103 C = 175.031(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.4502e-01 1.F103 CA = 58.292(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.3426e-01 1.F103 CB = 34.682(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.1094e-02 1.F103 CZ = 127.218(D), Expected = 129.21, Std = 1.4300, ChiSquare = 1.6362e-01 1.F103 H = 8.372(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.8670e-01 1.F103 HE1 = 7.164(D), Expected = 7.08, Std = 0.3100, ChiSquare = 7.8642e-01 1.F103 HE2 = 7.164(D), Expected = 7.08, Std = 0.3200, ChiSquare = 7.9294e-01 1.F103 HZ = 6.734(D), Expected = 7.00, Std = 0.4200, ChiSquare = 5.2652e-01 1.F103 N = 117.243(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.4295e-01 1.S104 CA = 61.520(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.7616e-01 1.S104 H = 7.283(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.1060e-02 1.S104 N = 110.810(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.2019e-01 1.M105 C = 179.751(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.7523e-02 1.I106 C = 177.964(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.7088e-01 1.I106 CA = 63.556(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.6777e-01 1.I106 CB = 35.442(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.1452e-01 1.I106 H = 8.009(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9024e-01 1.I106 N = 120.561(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.3363e-01 1.I107 C = 179.188(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.2115e-02 1.I107 CA = 64.502(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.8054e-01 1.I107 CB = 36.179(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.2499e-01 1.I107 H = 7.662(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.6344e-01 1.I107 N = 124.056(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.4415e-01 1.D108 C = 177.563(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.0632e-01 1.D108 CA = 57.068(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4143e-01 1.D108 H = 8.169(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.0793e-01 1.D108 N = 121.254(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.7566e-01 1.A109 C = 179.606(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.8100e-01 1.A109 CA = 53.909(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.9773e-01 1.A109 CB = 19.591(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.5087e-01 1.A109 H = 7.928(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.5031e-01 1.A109 N = 117.716(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.1932e-01 1.S110 C = 174.850(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.9362e-01 1.S110 CA = 58.287(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.3431e-01 1.S110 CB = 65.343(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.9715e-01 1.S110 H = 8.566(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.2786e-01 1.S110 N = 110.990(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.3288e-01 1.G111 C = 173.792(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.6691e-01 1.G111 CA = 44.413(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.8439e-01 1.G111 H = 8.162(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.9605e-01 1.G111 N = 111.085(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.1464e-01 1.E112 C = 179.581(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.6445e-01 1.E112 CA = 59.843(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.2736e-01 1.E112 H = 8.877(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.5387e-01 1.E112 N = 119.463(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.2871e-01 1.S113 C = 177.207(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.3256e-01 1.S113 CA = 60.561(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.7380e-01 1.S113 CB = 61.860(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.8992e-01 1.G114 C = 176.455(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.6913e-01 1.G114 CA = 46.107(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.7212e-01 1.G114 H = 7.501(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.0217e-01 1.G114 N = 110.857(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.5906e-01 1.L115 C = 178.129(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.6512e-01 1.L115 CA = 57.281(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.3550e-01 1.L115 CB = 39.954(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.1014e-01 1.L115 H = 7.286(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.4642e-01 1.L115 N = 122.111(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4868e-01 1.T116 C = 176.175(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.5290e-01 1.T116 CA = 67.298(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.9924e-02 1.T116 CB = 67.699(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.1276e-01 1.T116 H = 8.428(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.6172e-01 1.T116 N = 114.777(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.9232e-01 1.Q117 C = 179.038(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.6182e-01 1.Q117 CA = 58.532(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.5924e-01 1.Q117 CB = 27.290(D), Expected = 29.19, Std = 1.8200, ChiSquare = 2.9651e-01 1.Q117 H = 7.589(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.8485e-01 1.Q117 N = 118.485(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.9633e-01 1.L118 C = 181.028(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.1411e-02 1.L118 CA = 57.870(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.9081e-01 1.L118 CB = 40.337(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.9396e-01 1.L118 H = 7.495(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.5815e-01 1.L118 N = 120.541(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.3521e-01 1.L119 C = 178.549(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.3106e-01 1.L119 CA = 57.329(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.2235e-01 1.L119 CB = 41.730(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5769e-01 1.L119 H = 8.670(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.9845e-01 1.L119 N = 119.778(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.9345e-01 1.M120 C = 178.605(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.4593e-01 1.M120 CA = 57.835(D), Expected = 56.11, Std = 2.2300, ChiSquare = 4.3920e-01 1.M120 CB = 32.021(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.6531e-01 1.M120 H = 8.674(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.9019e-01 1.M120 N = 119.044(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.6952e-01 1.T121 CA = 66.608(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.0226e-02 1.T121 CB = 68.315(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.8534e-01 1.T121 H = 7.953(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.4343e-01 1.T121 N = 115.514(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.8421e-01 1.E122 C = 178.668(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.5650e-01 1.E122 CA = 58.238(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.6049e-01 1.E122 CB = 27.672(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.7405e-01 1.E122 H = 7.756(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.3061e-01 1.E122 N = 122.812(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.3821e-01 1.V123 C = 177.802(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.5079e-01 1.V123 CA = 67.191(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.0024e-01 1.V123 CB = 30.348(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.8328e-01 1.V123 H = 8.685(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.5549e-01 1.V123 N = 119.978(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.9799e-01 1.M124 C = 179.845(D), Expected = 176.18, Std = 2.0900, ChiSquare = 7.9501e-02 1.M124 CA = 59.153(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.7239e-01 1.M124 CB = 32.245(D), Expected = 32.99, Std = 2.2400, ChiSquare = 7.3944e-01 1.M124 H = 7.926(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.7776e-01 1.M124 N = 116.742(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.4834e-01 1.K125 C = 180.519(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.2441e-02 1.K125 CA = 59.396(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.6622e-01 1.K125 CB = 31.830(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.8966e-01 1.K125 H = 8.165(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.6676e-01 1.K125 N = 120.519(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.8799e-01 1.L126 C = 179.198(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6479e-01 1.L126 CA = 57.362(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1345e-01 1.L126 CB = 42.302(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.9660e-01 1.L126 H = 8.830(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.5597e-01 1.L126 N = 121.265(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.7874e-01 1.Q127 C = 179.816(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.2185e-02 1.Q127 CA = 59.249(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.1062e-01 1.Q127 CB = 26.922(D), Expected = 29.19, Std = 1.8200, ChiSquare = 2.1271e-01 1.Q127 H = 8.995(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.8899e-01 1.Q127 N = 119.285(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.6654e-01 1.K128 C = 177.824(D), Expected = 176.64, Std = 2.0000, ChiSquare = 5.5385e-01 1.K128 CA = 58.382(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.1511e-01 1.K128 CB = 30.903(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.8909e-01 1.K128 H = 7.561(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.9449e-01 1.K128 N = 120.029(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.8653e-01 1.K129 C = 179.053(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.2762e-01 1.K129 CA = 58.448(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.9593e-01 1.K129 CB = 30.797(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.6286e-01 1.K129 H = 7.867(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.9035e-01 1.K129 N = 120.143(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.0988e-01 1.V130 C = 179.570(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.7622e-02 1.V130 CA = 67.066(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.0960e-01 1.V130 CB = 30.833(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.8925e-01 1.V130 H = 8.684(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.5649e-01 1.V130 N = 117.932(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.7981e-01 1.Q131 C = 178.906(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.8310e-01 1.Q131 CA = 59.096(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.3785e-01 1.Q131 CB = 27.448(D), Expected = 29.19, Std = 1.8200, ChiSquare = 3.3850e-01 1.Q131 H = 7.984(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.8916e-01 1.Q131 N = 122.310(D), Expected = 119.89, Std = 3.6000, ChiSquare = 5.0144e-01 1.D132 C = 179.736(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.6613e-02 1.D132 CA = 57.084(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.3827e-01 1.D132 CB = 39.406(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.6289e-01 1.D132 H = 8.731(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.6792e-01 1.D132 HB3 = 2.697(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.9487e-01 1.D132 N = 121.896(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.4685e-01 1.L133 C = 179.127(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.8046e-01 1.L133 CA = 57.597(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.5332e-01 1.L133 CB = 42.129(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.2330e-01 1.L133 H = 8.733(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.3902e-01 1.L133 N = 120.103(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.5234e-01 1.T134 C = 177.160(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.3658e-01 1.T134 CA = 66.901(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.0710e-02 1.T134 CB = 68.155(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.3392e-01 1.T134 H = 8.407(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.8766e-01 1.T134 N = 114.822(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.9982e-01 1.A135 C = 180.512(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.9312e-01 1.A135 CA = 54.529(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.8298e-01 1.A135 CB = 17.166(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.1362e-01 1.A135 H = 7.852(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.6191e-01 1.A135 N = 123.993(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2935e-01 1.L136 C = 179.634(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.8176e-01 1.L136 CA = 56.830(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.6998e-01 1.L136 CB = 41.310(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.9478e-01 1.L136 H = 7.674(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.9234e-01 1.L136 N = 118.930(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.5248e-01 1.L137 C = 178.532(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.3610e-01 1.L137 CA = 56.417(D), Expected = 55.62, Std = 2.1300, ChiSquare = 7.0827e-01 1.L137 CB = 41.504(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6812e-01 1.L137 H = 7.943(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.5882e-01 1.L137 N = 119.513(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.4731e-01 1.S138 C = 174.917(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.6291e-01 1.S138 CA = 59.126(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.4450e-01 1.S138 CB = 62.980(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.7954e-01 1.S138 H = 7.906(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.2615e-01 1.S138 N = 113.781(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.7774e-01 1.S139 C = 174.638(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.9165e-01 1.S139 CA = 58.306(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.4148e-01 1.S139 CB = 63.259(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.1471e-01 1.S139 H = 7.897(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.1624e-01 1.S139 N = 116.332(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.8821e-01 1.K140 C = 176.243(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.4265e-01 1.K140 CA = 55.983(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.6027e-01 1.K140 CB = 31.931(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.2939e-01 1.K140 H = 8.009(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.6291e-01 1.K140 N = 122.637(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.7379e-01 1.D141 C = 175.127(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.6696e-01 1.D141 CA = 54.066(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.5855e-01 1.D141 CB = 40.880(D), Expected = 40.88, Std = 1.6200, ChiSquare = 1.0000e+00 1.D141 H = 8.226(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.8485e-01 1.D141 N = 121.600(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.0559e-01 1.D142 C = 181.119(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.0057e-03 1.D142 CA = 55.522(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.8191e-01 1.D142 CB = 41.770(D), Expected = 40.88, Std = 1.6200, ChiSquare = 5.8274e-01 1.D142 H = 7.848(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.2571e-01 1.D142 N = 125.697(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.9104e-01