Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E2 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.58 A 0.19 G 0.07 L 0.05 Q 0.04 R 0.02 E 0.01 C Shift Assignments>> CA :: 50.000(S) CB :: 25.000 CG :: 36.010 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 :: 8.340 HA :: 5.000 HB2 :: 3.000(S) HB3 :: 3.000(S) HG2 :: 2.310 HG3 :: 2.310 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 :: 120.691 Ave N Shift Values>> N :: 120.67(3.48) 1.F3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CA :: 60.426 CB :: 39.080 CD1 :: 131.923 CE1 :: 131.749 CZ :: 130.114 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 :: 9.217 HA :: 4.510 HB2 :: 3.317 HB3 :: 3.398 HD1 :: 7.522 HD2 :: 7.522 HE1 :: 7.701 HE2 :: 7.701 HZ :: 7.674 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 :: 126.847 Ave N Shift Values>> N :: 120.45(4.18) 1.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.52 I 0.24 K 0.14 Q 0.08 C Shift Assignments>> CA :: 59.383 CB :: 29.253 CG :: 36.010 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 :: 8.235 HA :: 4.078 HB2 :: 2.101 HB3 :: 2.151 HG2 :: 2.308 HG3 :: 2.366 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 :: 119.006 Ave N Shift Values>> N :: 120.67(3.48) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.21 HN Overlap>> 1.Q70 1.K45 1.Q70 1.K45 C Shift Assignments>> CA :: 58.836 CB :: 32.265 CG :: 25.450 CD :: 28.879 CE :: 41.973 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 :: 7.926 HA :: 4.054 HB2 :: 1.751 HB3 :: 1.751 HG2 :: 1.359 HG3 :: 1.527 HD2 :: 1.577 HD3 :: 1.577 HE2 :: 2.860 HE3 :: 2.860 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.560 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.99 C Shift Assignments>> CA :: 57.687 CB :: 40.897 CG :: 26.680 CD1 :: 24.576 CD2 :: 23.963 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 :: 7.886 HA :: 2.866 HB2 :: 0.438(S) HB3 :: 1.398 HG :: 0.617 HD11 :: 0.074 HD12 :: 0.074 HD13 :: 0.074 HD21 :: -0.485(S) HD22 :: -0.485(S) HD23 :: -0.485(S) 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 :: 123.191 Ave N Shift Values>> N :: 121.86(3.9) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.79 G 0.1 K 0.07 L 0.01 HN Overlap>> 1.E41 1.D28 1.E41 1.D28 C Shift Assignments>> CA :: 58.836 CB :: 29.574 CG :: 27.263 CD :: 43.258 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 :: 7.791 HA :: 4.136 HB2 :: 1.925 HB3 :: 2.013 HG2 :: 1.913 HG3 :: 1.913 HD2 :: 3.498 HD3 :: 3.473 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 :: 119.086 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.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 Q 0.34 R 0.17 I 0.03 E 0.03 HN Overlap>> 1.D25 1.D25 C Shift Assignments>> CA :: 59.404 CB :: 28.180 CG :: 33.278 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 :: 8.278 HA :: 4.021 HB2 :: 1.947 HB3 :: 2.051 HG2 :: 2.272 HG3 :: 2.428 HE21 :: 7.633 HE22 :: 6.730 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 :: 119.392 NE2 :: 112.140 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 63.880 CB :: 69.683 CG2 :: 22.186 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 :: 7.772 HA :: 3.750 HB :: 3.470 HG21 :: 0.974 HG22 :: 0.974 HG23 :: 0.974 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 :: 107.322 Ave N Shift Values>> N :: 115.42(4.75) 1.G10 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.86 L 0.1 R 0.01 F 0.01 C Shift Assignments>> CA :: 45.268 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.196 HA2 :: 1.006(S) HA3 :: 2.051(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.956 Ave N Shift Values>> N :: 109.67(3.87) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.46 L 0.16 D 0.14 I 0.11 K 0.07 N 0.02 C Shift Assignments>> CA :: 57.701 CB :: 40.312 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 :: 8.391 HA :: 4.536 HB2 :: 2.645 HB3 :: 2.875 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 :: 121.944 Ave N Shift Values>> N :: 120.65(3.86) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 E 0.46 K 0.04 Q 0.01 HN Overlap>> 1.K63 1.K63 C Shift Assignments>> CA :: 59.915 CB :: 29.486 CG :: 36.991 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 :: 7.608 HA :: 3.856 HB2 :: 1.869 HB3 :: 1.869 HG2 :: 2.075 HG3 :: 2.394 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 :: 118.887 Ave N Shift Values>> N :: 120.67(3.48) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 R 0.04 C Shift Assignments>> CA :: 58.553 CB :: 41.294 CG :: 27.118 CD1 :: 23.846 CD2 :: 25.617 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 :: 7.397 HA :: 3.858 HB2 :: 1.018 HB3 :: 1.341 HG :: 1.118 HD11 :: 0.019 HD12 :: 0.019 HD13 :: 0.019 HD21 :: 0.110 HD22 :: 0.110 HD23 :: 0.110 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 :: 123.236 Ave N Shift Values>> N :: 121.86(3.9) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.L91 1.L91 C Shift Assignments>> CA :: 67.277 CB :: 31.757 CG1 :: 21.242 CG2 :: 23.475 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 :: 8.294 HA :: 3.793 HB :: 2.589 HG11 :: 1.183 HG12 :: 1.183 HG13 :: 1.183 HG21 :: 1.655 HG22 :: 1.655 HG23 :: 1.655 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 :: 119.896 Ave N Shift Values>> N :: 121.14(4.54) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.37 K 0.35 E 0.13 R 0.08 I 0.06 C Shift Assignments>> CA :: 59.007 CB :: 28.350 CG :: 34.151 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 :: 8.268 HA :: 4.134 HB2 :: 2.115 HB3 :: 2.180 HG2 :: 2.575 HG3 :: 2.491 HE21 :: 7.521 HE22 :: 6.860 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 :: 117.674 NE2 :: 112.519 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 I 0.05 V 0.01 L 0.01 HN Overlap>> 1.K84 1.K84 C Shift Assignments>> CA :: 55.138 CB :: 18.829 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.204 HA :: 4.129 HB1 :: 1.427 HB2 :: 1.427 HB3 :: 1.427 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.153 Ave N Shift Values>> N :: 123.23(3.54) 1.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CA :: 62.572 CB :: 39.251 CD1 :: 132.154 CE1 :: 131.335 CZ :: 129.574 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 :: 8.891 HA :: 4.189 HB2 :: 3.300 HB3 :: 3.447 HD1 :: 7.413 HD2 :: 7.413 HE1 :: 7.391 HE2 :: 7.391 HZ :: 7.370 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 :: 119.785 Ave N Shift Values>> N :: 120.45(4.18) 1.Q18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 K 0.24 R 0.24 I 0.06 E 0.05 HN Overlap>> 1.D85 1.D85 C Shift Assignments>> CA :: 59.064 CB :: 27.272 CG :: 33.720 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 :: 8.419 HA :: 4.024 HB2 :: 2.214 HB3 :: 2.385 HG2 :: 2.633 HG3 :: 2.742 HE21 :: 7.224 HE22 :: 7.479 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 :: 118.382 NE2 :: 111.775 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.63 G 0.28 K 0.08 C Shift Assignments>> CA :: 59.858 CB :: 29.883 CG :: 28.621 CD :: 43.648 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 :: 7.789 HA :: 4.170 HB2 :: 1.970 HB3 :: 2.145 HG2 :: 1.915 HG3 :: 1.637 HD2 :: 3.306 HD3 :: 3.306 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 :: 120.327 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.L20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 R 0.01 C Shift Assignments>> CA :: 58.723 CB :: 40.444 CG :: 27.498 CD1 :: 24.862 CD2 :: 25.739 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 :: 8.261 HA :: 4.013 HB2 :: 1.529 HB3 :: 2.153 HG :: 1.370 HD11 :: 1.061 HD12 :: 1.061 HD13 :: 1.061 HD21 :: 0.777 HD22 :: 0.777 HD23 :: 0.777 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 :: 121.246 Ave N Shift Values>> N :: 121.86(3.9) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.74 G 0.15 K 0.07 L 0.03 HN Overlap>> 1.Q99 1.Q99 C Shift Assignments>> CA :: 59.732 CB :: 29.145 CG :: 27.138 CD :: 43.366 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 :: 7.943 HA :: 3.806 HB2 :: 1.792 HB3 :: 1.961 HG2 :: 1.433 HG3 :: 1.592 HD2 :: 3.260 HD3 :: 3.224 HE :: 7.769 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 :: 117.833 NE :: 84.516 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.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.59 I 0.22 K 0.11 Q 0.06 C Shift Assignments>> CA :: 59.234 CB :: 29.682 CG :: 36.235 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 :: 7.751 HA :: 4.179 HB2 :: 2.174 HB3 :: 2.261 HG2 :: 2.490 HG3 :: 2.277 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 :: 118.634 Ave N Shift Values>> N :: 120.67(3.48) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.D25 1.D25 C Shift Assignments>> CA :: 64.382 CB :: 38.471 CG1 :: 29.391 CG2 :: 18.246 CD1 :: 14.315 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 :: 8.394 HA :: 3.829 HB :: 2.056 HG12 :: 1.786 HG13 :: 1.282 HG21 :: 0.914 HG22 :: 0.914 HG23 :: 0.914 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 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 :: 119.496 Ave N Shift Values>> N :: 121.46(4.28) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CA :: 61.995 CB :: 39.376 CD1 :: 132.035 CE1 :: 131.389 CZ :: 129.579 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 :: 8.885 HA :: 4.141 HB2 :: 3.094 HB3 :: 3.225 HD1 :: 7.336 HD2 :: 7.336 HE1 :: 7.351 HE2 :: 7.351 HZ :: 7.376 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 :: 122.130 Ave N Shift Values>> N :: 120.45(4.18) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 D 0.25 L 0.23 K 0.13 N 0.05 I 0.03 HN Overlap>> 1.I23 1.Q8 1.I23 1.Q8 C Shift Assignments>> CA :: 56.450 CB :: 40.733 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 :: 8.361 HA :: 4.381 HB2 :: 2.618 HB3 :: 2.819 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.466 Ave N Shift Values>> N :: 120.65(3.86) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.21 G 0.01 HN Overlap>> 1.N52 1.N52 C Shift Assignments>> CA :: 56.622 CB :: 33.054 CG :: 25.124 CD :: 28.999 CE :: 42.175 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 :: 7.790 HA :: 4.299 HB2 :: 1.954 HB3 :: 1.954 HG2 :: 1.563 HG3 :: 1.563 HD2 :: 1.701 HD3 :: 1.701 HE2 :: 2.985 HE3 :: 2.985 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 :: 116.847 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> CA :: 46.161 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.968 HA2 :: 3.874 HA3 :: 3.874 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.645 Ave N Shift Values>> N :: 109.67(3.87) 1.D28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.4 N 0.32 L 0.16 F 0.06 K 0.02 HN Overlap>> 1.R7 1.R7 C Shift Assignments>> CA :: 52.552 CB :: 40.620 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 :: 7.704 HA :: 4.810 HB2 :: 2.595 HB3 :: 2.856 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.065 Ave N Shift Values>> N :: 120.65(3.86) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 L 0.22 D 0.2 K 0.14 I 0.05 N 0.03 C Shift Assignments>> CA :: 57.019 CB :: 40.721 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 :: 8.318 HA :: 4.317 HB2 :: 2.614 HB3 :: 2.714 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 :: 123.568 Ave N Shift Values>> N :: 120.65(3.86) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.37 L 0.21 D 0.2 K 0.1 I 0.06 N 0.04 C Shift Assignments>> CA :: 57.039 CB :: 40.507 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 :: 8.465 HA :: 4.505 HB2 :: 2.714 HB3 :: 2.714 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 :: 120.030 Ave N Shift Values>> N :: 120.65(3.86) 1.S31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.412 CB :: 63.038 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.048 HA :: 4.460 HB2 :: 3.839 HB3 :: 3.911 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 :: 115.518 Ave N Shift Values>> N :: 116.28(3.52) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.88 R 0.1 G 0.01 C Shift Assignments>> CA :: 58.150 CB :: 41.947 CG :: 27.050 CD1 :: 24.653 CD2 :: 25.650 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 :: 7.803 HA :: 4.089 HB2 :: 1.703 HB3 :: 1.939 HG :: 1.716 HD11 :: 1.073 HD12 :: 1.073 HD13 :: 1.073 HD21 :: 1.064 HD22 :: 1.064 HD23 :: 1.064 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 :: 123.043 Ave N Shift Values>> N :: 121.86(3.9) 1.E33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 I 0.36 K 0.11 Q 0.06 C Shift Assignments>> CA :: 60.162 CB :: 29.140 CG :: 36.010 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 :: 8.242 HA :: 3.967 HB2 :: 2.116 HB3 :: 2.116 HG2 :: 2.310 HG3 :: 2.310 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 :: 117.971 Ave N Shift Values>> N :: 120.67(3.48) 1.Q34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.37 R 0.11 E 0.07 I 0.04 HN Overlap>> 1.K81 1.K81 C Shift Assignments>> CA :: 59.055 CB :: 28.292 CG :: 33.771 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 :: 7.870 HA :: 4.132 HB2 :: 2.181 HB3 :: 2.181 HG2 :: 2.501 HG3 :: 2.436 HE21 :: 7.775 HE22 :: 6.840 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.299 NE2 :: 112.813 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.R74 1.R74 C Shift Assignments>> CA :: 64.973 CB :: 31.426 CG1 :: 22.130 CG2 :: 23.370 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 :: 7.868 HA :: 4.282 HB :: 2.170 HG11 :: 1.233 HG12 :: 1.233 HG13 :: 1.233 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 :: 120.060 Ave N Shift Values>> N :: 121.14(4.54) 1.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.03 HN Overlap>> 1.A57 1.A57 C Shift Assignments>> CA :: 59.111 CB :: 41.072 CG :: 26.378 CD1 :: 26.543 CD2 :: 24.407 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 :: 8.379 HA :: 4.370 HB2 :: 1.403 HB3 :: 2.250 HG :: 2.194 HD11 :: 0.959 HD12 :: 0.959 HD13 :: 0.959 HD21 :: 1.153 HD22 :: 1.153 HD23 :: 1.153 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 :: 122.195 Ave N Shift Values>> N :: 121.86(3.9) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 I 0.29 K 0.1 Q 0.04 C Shift Assignments>> CA :: 59.337 CB :: 29.366 CG :: 36.436 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 :: 7.951 HA :: 4.219 HB2 :: 2.171 HB3 :: 2.221 HG2 :: 2.388 HG3 :: 2.553 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 :: 117.624 Ave N Shift Values>> N :: 120.67(3.48) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.57 I 0.24 K 0.11 Q 0.06 HN Overlap>> 1.L98 1.L98 1.D66 1.D66 C Shift Assignments>> CA :: 59.451 CB :: 29.615 CG :: 36.167 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 :: 8.085 HA :: 4.073 HB2 :: 2.229 HB3 :: 2.327 HG2 :: 2.470 HG3 :: 2.192 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.663 Ave N Shift Values>> N :: 120.67(3.48) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 66.421 CB :: 37.546 CG1 :: 31.749 CG2 :: 17.406 CD1 :: 15.401 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 :: 8.699 HA :: 3.493 HB :: 2.105 HG12 :: 2.114 HG13 :: 0.899 HG21 :: 0.526 HG22 :: 0.526 HG23 :: 0.526 HD11 :: 1.092 HD12 :: 1.092 HD13 :: 1.092 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 :: 119.940 Ave N Shift Values>> N :: 121.46(4.28) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 I 0.44 K 0.07 Q 0.03 C Shift Assignments>> CA :: 60.412 CB :: 29.346 CG :: 36.352 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 :: 8.321 HA :: 4.069 HB2 :: 2.264 HB3 :: 2.433 HG2 :: 2.565 HG3 :: 2.565 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 :: 119.599 Ave N Shift Values>> N :: 120.67(3.48) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 I 0.23 K 0.13 Q 0.07 HN Overlap>> 1.R7 1.R7 C Shift Assignments>> CA :: 59.281 CB :: 29.413 CG :: 36.083 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 :: 7.850 HA :: 4.075 HB2 :: 2.085 HB3 :: 2.169 HG2 :: 2.380 HG3 :: 2.186 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 :: 119.115 Ave N Shift Values>> N :: 120.67(3.48) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 R 0.19 G 0.03 HN Overlap>> 1.A97 1.A97 1.A61 1.A61 C Shift Assignments>> CA :: 57.811 CB :: 42.599 CG :: 26.770 CD1 :: 26.209 CD2 :: 22.794 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 :: 8.220 HA :: 3.793 HB2 :: 0.904 HB3 :: 1.921 HG :: 1.759 HD11 :: 0.638 HD12 :: 0.638 HD13 :: 0.638 HD21 :: 0.668 HD22 :: 0.668 HD23 :: 0.668 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 :: 121.514 Ave N Shift Values>> N :: 121.86(3.9) 1.I43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 66.208 CB :: 38.245 CG1 :: 29.772 CG2 :: 17.977 CD1 :: 15.399 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.008 HA :: 3.033 HB :: 2.061 HG12 :: 1.981 HG13 :: 0.990 HG21 :: 1.112 HG22 :: 1.112 HG23 :: 1.112 HD11 :: 0.994 HD12 :: 0.994 HD13 :: 0.994 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 :: 121.261 Ave N Shift Values>> N :: 121.46(4.28) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.36 K 0.32 R 0.25 E 0.02 I 0.02 HN Overlap>> 1.R102 1.R102 C Shift Assignments>> CA :: 58.851 CB :: 27.666 CG :: 33.300 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 :: 7.386 HA :: 3.925 HB2 :: 2.161 HB3 :: 2.161 HG2 :: 2.483 HG3 :: 2.507 HE21 :: 7.617 HE22 :: 6.890 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 :: 117.016 NE2 :: 112.314 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.11 HN Overlap>> 1.K5 1.K5 C Shift Assignments>> CA :: 59.111 CB :: 32.986 CG :: 25.170 CD :: 29.354 CE :: 41.723 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 :: 7.904 HA :: 3.738 HB2 :: 1.534 HB3 :: 1.624 HG2 :: 1.444 HG3 :: 1.182 HD2 :: 1.487 HD3 :: 1.487 HE2 :: 2.771 HE3 :: 2.771 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.620 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H46 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Anomalous PRTL>> W 0.64 H 0.35 C Shift Assignments>> CA :: 57.807 CB :: 28.179 CD2 :: 122.252 CE1 :: 134.633 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.631 HA :: 3.258 HB2 :: 1.505(S) HB3 :: 1.754(S) HD1 :: 9.962 HD2 :: 1.097(A) HE1 :: 2.637(A) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.966 ND1 :: 31.026(A) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R47 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.56 G 0.42 C Shift Assignments>> CA :: 58.898 CB :: 30.058 CG :: 27.233 CD :: 44.341 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.409 HA :: 3.278 HB2 :: 1.857 HB3 :: 1.857 HG2 :: 1.901 HG3 :: 1.901 HD2 :: 3.505 HD3 :: 3.455 HE :: 7.817 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 :: 115.934 NE :: 84.892 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (HA > HD2 : 0.9912) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 K 0.34 R 0.13 E 0.09 I 0.04 C Shift Assignments>> CA :: 58.399 CB :: 28.009 CG :: 33.947 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 :: 7.737 HA :: 3.982 HB2 :: 1.927 HB3 :: 2.044 HG2 :: 2.387 HG3 :: 2.328 HE21 :: 7.567 HE22 :: 6.842 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 :: 117.274 NE2 :: 112.790 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.88 R 0.07 A 0.03 C Shift Assignments>> CA :: 56.399 CB :: 41.468 CG :: 26.505 CD1 :: 26.673 CD2 :: 22.805 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 :: 6.722 HA :: 3.821 HB2 :: 0.850 HB3 :: 1.246 HG :: 1.416 HD11 :: 0.401 HD12 :: 0.401 HD13 :: 0.401 HD21 :: 0.627 HD22 :: 0.627 HD23 :: 0.627 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 :: 117.581 Ave N Shift Values>> N :: 121.86(3.9) 1.F50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 HN Overlap>> 1.I101 1.I101 C Shift Assignments>> CA :: 59.089 CB :: 38.640 CD1 :: 132.319 CE1 :: 132.097 CZ :: 130.436 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 :: 7.086 HA :: 4.219 HB2 :: 2.489 HB3 :: 3.043 HD1 :: 7.497 HD2 :: 7.497 HE1 :: 7.519 HE2 :: 7.519 HZ :: 7.275 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 :: 119.332 Ave N Shift Values>> N :: 120.45(4.18) 1.D51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 F 0.25 L 0.23 N 0.09 K 0.08 I 0.02 C Shift Assignments>> CA :: 55.924 CB :: 40.507 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 :: 8.578 HA :: 4.244 HB2 :: 2.632 HB3 :: 2.632 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 :: 122.493 Ave N Shift Values>> N :: 120.65(3.86) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 D 0.19 F 0.1 L 0.05 E 0.01 HN Overlap>> 1.K26 1.K26 C Shift Assignments>> CA :: 53.513 CB :: 38.584 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.721 HA :: 4.591 HB2 :: 2.735 HB3 :: 2.884 HD21 :: 6.926 HD22 :: 7.623 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 :: 116.772 ND2 :: 112.431 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.77 G 0.16 K 0.05 L 0.01 C Shift Assignments>> CA :: 56.625 CB :: 30.187 CG :: 26.849 CD :: 43.639 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 :: 7.649 HA :: 4.318 HB2 :: 1.947 HB3 :: 1.947 HG2 :: 1.642 HG3 :: 1.666 HD2 :: 3.265 HD3 :: 3.130 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 :: 119.970 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.Q54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.42 K 0.39 E 0.1 R 0.07 C Shift Assignments>> CA :: 56.453 CB :: 28.914 CG :: 33.870 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 :: 8.761 HA :: 4.238 HB2 :: 2.048 HB3 :: 2.199 HG2 :: 2.350 HG3 :: 2.408 HE21 :: 6.740 HE22 :: 7.300 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.222 NE2 :: 111.048 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.75 Q 0.11 K 0.09 I 0.03 C Shift Assignments>> CA :: 56.270 CB :: 30.497 CG :: 36.201 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 :: 8.610 HA :: 4.442 HB2 :: 2.063 HB3 :: 2.190 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) N Shift Assignments>> N :: 120.088 Ave N Shift Values>> N :: 120.67(3.48) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C Shift Assignments>> CA :: 53.117 CB :: 19.017 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.482 HA :: 4.419 HB1 :: 1.586 HB2 :: 1.586 HB3 :: 1.586 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.453 Ave N Shift Values>> N :: 123.23(3.54) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 L 0.02 HN Overlap>> 1.L36 1.L36 C Shift Assignments>> CA :: 52.665 CB :: 20.025 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.384 HA :: 4.603 HB1 :: 1.697 HB2 :: 1.697 HB3 :: 1.697 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.256 Ave N Shift Values>> N :: 123.23(3.54) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.27 K 0.16 F 0.12 N 0.08 R 0.02 C Shift Assignments>> CA :: 54.757 CB :: 41.298 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 :: 8.462 HA :: 4.760 HB2 :: 2.870 HB3 :: 2.968 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.115 Ave N Shift Values>> N :: 120.65(3.86) 1.T59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 64.031 CB :: 69.799 CG2 :: 21.937 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 :: 8.001 HA :: 4.382 HB :: 4.182 HG21 :: 1.427 HG22 :: 1.427 HG23 :: 1.427 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 :: 114.924 Ave N Shift Values>> N :: 115.42(4.75) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.23 K 0.17 Q 0.11 C Shift Assignments>> CA :: 59.084 CB :: 28.744 CG :: 35.848 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 :: 8.523 HA :: 3.865 HB2 :: 1.768 HB3 :: 1.894 HG2 :: 2.101 HG3 :: 2.101 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 :: 123.236 Ave N Shift Values>> N :: 120.67(3.48) 1.A61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.94 I 0.05 HN Overlap>> 1.L42 1.L42 C Shift Assignments>> CA :: 54.305 CB :: 16.042 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.122 HA :: 2.515(S) HB1 :: -0.083(S) HB2 :: -0.083(S) HB3 :: -0.083(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.484 Ave N Shift Values>> N :: 123.23(3.54) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 I 0.02 L 0.01 V 0.01 C Shift Assignments>> CA :: 54.700 CB :: 18.910 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.364 HA :: 3.300 HB1 :: 1.565 HB2 :: 1.565 HB3 :: 1.565 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.113 Ave N Shift Values>> N :: 123.23(3.54) 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.81 R 0.17 HN Overlap>> 1.E12 1.E12 C Shift Assignments>> CA :: 59.111 CB :: 32.034 CG :: 24.810 CD :: 29.094 CE :: 41.947 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 :: 7.568 HA :: 3.995 HB2 :: 1.713 HB3 :: 1.766 HG2 :: 1.302 HG3 :: 1.520 HD2 :: 1.602 HD3 :: 1.602 HE2 :: 2.866 HE3 :: 2.866 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.961 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q64 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Q 0.42 R 0.26 K 0.22 E 0.04 I 0.03 C Shift Assignments>> CA :: 57.924 CB :: 27.104 CG :: 33.720 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 :: 7.531 HA :: 3.623 HB2 :: 0.883(S) HB3 :: 1.236 HG2 :: 1.782 HG3 :: 1.782 HE21 :: 7.186 HE22 :: 6.416 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 :: 118.115 NE2 :: 110.664 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G65 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.91 L 0.07 C Shift Assignments>> CA :: 46.048 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.462 HA2 :: 1.624(S) HA3 :: 2.130(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.353 Ave N Shift Values>> N :: 109.67(3.87) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 K 0.3 L 0.18 D 0.09 I 0.06 R 0.05 HN Overlap>> 1.E38 1.E38 C Shift Assignments>> CA :: 58.093 CB :: 41.465 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 :: 8.013 HA :: 4.805 HB2 :: 2.812 HB3 :: 2.988 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 :: 121.690 Ave N Shift Values>> N :: 120.65(3.86) 1.Q67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.34 R 0.11 E 0.1 I 0.05 C Shift Assignments>> CA :: 58.885 CB :: 28.103 CG :: 33.995 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 :: 7.729 HA :: 4.033 HB2 :: 2.070 HB3 :: 2.070 HG2 :: 2.454 HG3 :: 2.381 HE21 :: 7.383 HE22 :: 6.798 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 :: 117.786 NE2 :: 111.894 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.W68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 63.861 CB :: 29.706 CD1 :: 125.718 CE3 :: 121.017 CZ2 :: 113.913 CZ3 :: 120.942 CH2 :: 122.852 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.430 HA :: 3.934 HB2 :: 2.982 HB3 :: 2.982 HD1 :: 7.015 HE1 :: 9.101 HE3 :: 7.897 HZ2 :: 6.695 HZ3 :: 6.899 HH2 :: 6.842 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 :: 124.008 NE1 :: 126.850 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V69 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 67.989 CB :: 31.855 CG1 :: 22.138 CG2 :: 24.786 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 :: 8.784 HA :: 3.995 HB :: 2.858 HG11 :: 1.454 HG12 :: 1.454 HG13 :: 1.454 HG21 :: 2.140(S) HG22 :: 2.140(S) HG23 :: 2.140(S) 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 :: 118.070 Ave N Shift Values>> N :: 121.14(4.54) 1.Q70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 K 0.33 E 0.15 I 0.08 R 0.07 HN Overlap>> 1.E77 1.E77 1.K5 1.K5 C Shift Assignments>> CA :: 59.281 CB :: 28.361 CG :: 34.286 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 :: 8.022 HA :: 4.220 HB2 :: 2.227 HB3 :: 2.227 HG2 :: 2.501 HG3 :: 2.667 HE21 :: 6.884 HE22 :: 7.490 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 :: 118.527 NE2 :: 112.778 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.97 R 0.01 C Shift Assignments>> CA :: 57.811 CB :: 41.864 CG :: 26.468 CD1 :: 24.437 CD2 :: 23.802 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 :: 8.172 HA :: 4.013 HB2 :: 1.788 HB3 :: 1.446 HG :: 1.556 HD11 :: 0.790 HD12 :: 0.790 HD13 :: 0.790 HD21 :: 0.751 HD22 :: 0.751 HD23 :: 0.751 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 :: 122.518 Ave N Shift Values>> N :: 121.86(3.9) 1.F72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CA :: 62.108 CB :: 38.414 CD1 :: 131.861 CE1 :: 130.907 CZ :: 129.389 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 :: 8.981 HA :: 3.895 HB2 :: 2.405 HB3 :: 3.183 HD1 :: 7.120 HD2 :: 7.120 HE1 :: 7.373 HE2 :: 7.373 HZ :: 7.570 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 :: 122.582 Ave N Shift Values>> N :: 120.45(4.18) 1.Q73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 K 0.25 R 0.23 I 0.06 E 0.05 C Shift Assignments>> CA :: 59.055 CB :: 27.331 CG :: 33.720 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 :: 8.585 HA :: 3.957 HB2 :: 2.202 HB3 :: 2.381 HG2 :: 2.626 HG3 :: 2.745 HE21 :: 7.641 HE22 :: 7.155 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 :: 118.813 NE2 :: 112.079 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.65 G 0.32 K 0.01 HN Overlap>> 1.V35 1.V35 C Shift Assignments>> CA :: 59.507 CB :: 29.988 CG :: 27.644 CD :: 43.997 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 :: 7.892 HA :: 4.078 HB2 :: 1.977 HB3 :: 2.111 HG2 :: 1.713 HG3 :: 1.917 HD2 :: 3.248 HD3 :: 3.178 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 :: 120.134 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.F75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CA :: 61.543 CB :: 38.867 CD1 :: 131.289 CE1 :: 131.331 CZ :: 128.585 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 :: 8.395 HA :: 4.023 HB2 :: 2.871 HB3 :: 3.273 HD1 :: 6.866 HD2 :: 6.866 HE1 :: 7.080 HE2 :: 7.080 HZ :: 6.841 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 :: 123.384 Ave N Shift Values>> N :: 120.45(4.18) 1.R76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.62 G 0.34 K 0.02 C Shift Assignments>> CA :: 60.412 CB :: 29.413 CG :: 27.890 CD :: 43.784 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.328 HA :: 3.514 HB2 :: 1.674 HB3 :: 1.833 HG2 :: 1.272 HG3 :: 1.562 HD2 :: 3.151 HD3 :: 3.115 HE :: 7.675 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 :: 118.115 NE :: 84.770 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.E77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.59 I 0.24 K 0.1 Q 0.04 HN Overlap>> 1.Q70 1.Q70 C Shift Assignments>> CA :: 58.942 CB :: 29.471 CG :: 36.436 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 :: 8.066 HA :: 4.003 HB2 :: 2.024 HB3 :: 2.104 HG2 :: 2.231 HG3 :: 2.453 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 :: 118.590 Ave N Shift Values>> N :: 120.67(3.48) 1.A78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 I 0.04 C Shift Assignments>> CA :: 54.644 CB :: 18.057 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.797 HA :: 4.136 HB1 :: 1.388 HB2 :: 1.388 HB3 :: 1.388 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.971 Ave N Shift Values>> N :: 123.23(3.54) 1.I79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.A105 1.A105 C Shift Assignments>> CA :: 63.957 CB :: 36.907 CG1 :: 28.293 CG2 :: 16.768 CD1 :: 13.150 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 :: 7.674 HA :: 3.526 HB :: 1.843 HG12 :: 1.195 HG13 :: 0.834 HG21 :: 0.798 HG22 :: 0.798 HG23 :: 0.798 HD11 :: 0.546 HD12 :: 0.546 HD13 :: 0.546 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 :: 119.653 Ave N Shift Values>> N :: 121.46(4.28) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.34 L 0.22 D 0.21 K 0.11 I 0.05 N 0.04 C Shift Assignments>> CA :: 56.906 CB :: 40.617 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 :: 8.076 HA :: 4.361 HB2 :: 2.655 HB3 :: 2.772 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 :: 120.937 Ave N Shift Values>> N :: 120.65(3.86) 1.K81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.79 R 0.19 G 0.01 HN Overlap>> 1.Q34 1.Q34 C Shift Assignments>> CA :: 56.510 CB :: 32.929 CG :: 25.062 CD :: 28.982 CE :: 42.010 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 :: 7.925 HA :: 4.302 HB2 :: 1.871 HB3 :: 1.940 HG2 :: 1.529 HG3 :: 1.559 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.977 HE3 :: 2.977 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 :: 116.267 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> CA :: 46.161 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.910 HA2 :: 3.871 HA3 :: 4.014 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.761 Ave N Shift Values>> N :: 109.67(3.87) 1.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.34 L 0.11 F 0.07 C Shift Assignments>> CA :: 52.778 CB :: 39.885 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 :: 8.298 HA :: 4.780 HB2 :: 2.505 HB3 :: 2.845 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 :: 121.009 Ave N Shift Values>> N :: 120.65(3.86) 1.K84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.84 R 0.15 HN Overlap>> 1.A16 1.A16 C Shift Assignments>> CA :: 58.885 CB :: 32.533 CG :: 25.034 CD :: 28.926 CE :: 41.780 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 :: 8.272 HA :: 4.028 HB2 :: 1.897 HB3 :: 1.950 HG2 :: 1.540 HG3 :: 1.471 HD2 :: 1.698 HD3 :: 1.698 HE2 :: 2.972 HE3 :: 2.972 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.174 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.38 L 0.2 D 0.19 K 0.1 I 0.07 N 0.03 HN Overlap>> 1.Q18 1.Q18 C Shift Assignments>> CA :: 57.189 CB :: 40.507 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 :: 8.505 HA :: 4.511 HB2 :: 2.753 HB3 :: 2.753 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 :: 118.367 Ave N Shift Values>> N :: 120.65(3.86) 1.S86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.186 CB :: 63.466 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.856 HA :: 4.522 HB2 :: 3.806 HB3 :: 3.878 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 :: 114.148 Ave N Shift Values>> N :: 116.28(3.52) 1.L87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.89 R 0.08 G 0.01 C Shift Assignments>> CA :: 58.983 CB :: 41.864 CG :: 26.400 CD1 :: 26.322 CD2 :: 23.508 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 :: 7.533 HA :: 3.999 HB2 :: 2.153 HB3 :: 1.486 HG :: 1.907 HD11 :: 0.968 HD12 :: 0.968 HD13 :: 0.968 HD21 :: 0.482 HD22 :: 0.482 HD23 :: 0.482 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 :: 119.689 Ave N Shift Values>> N :: 121.86(3.9) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 E 0.42 K 0.05 Q 0.01 C Shift Assignments>> CA :: 60.299 CB :: 29.245 CG :: 36.672 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 :: 8.727 HA :: 3.888 HB2 :: 2.170 HB3 :: 2.263 HG2 :: 2.426 HG3 :: 2.515 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 :: 118.590 Ave N Shift Values>> N :: 120.67(3.48) 1.Q89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.36 R 0.14 E 0.06 I 0.04 C Shift Assignments>> CA :: 58.942 CB :: 28.066 CG :: 33.720 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 :: 8.145 HA :: 4.133 HB2 :: 2.131 HB3 :: 2.207 HG2 :: 2.439 HG3 :: 2.492 HE21 :: 7.642 HE22 :: 6.859 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 :: 118.783 NE2 :: 112.628 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 R 0.2 G 0.07 C Shift Assignments>> CA :: 58.037 CB :: 43.051 CG :: 27.229 CD1 :: 25.639 CD2 :: 23.156 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 :: 7.936 HA :: 4.154 HB2 :: 1.377 HB3 :: 2.184 HG :: 1.897 HD11 :: 0.847 HD12 :: 0.847 HD13 :: 0.847 HD21 :: 0.896 HD22 :: 0.896 HD23 :: 0.896 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 :: 119.866 Ave N Shift Values>> N :: 121.86(3.9) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.99 HN Overlap>> 1.V14 1.V14 C Shift Assignments>> CA :: 58.320 CB :: 41.298 CG :: 26.512 CD1 :: 24.440 CD2 :: 24.358 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 :: 8.328 HA :: 3.894 HB2 :: 1.416 HB3 :: 1.582 HG :: 1.368 HD11 :: 0.260 HD12 :: 0.260 HD13 :: 0.260 HD21 :: 0.230 HD22 :: 0.230 HD23 :: 0.230 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 :: 119.979 Ave N Shift Values>> N :: 121.86(3.9) 1.E92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.51 I 0.25 K 0.14 Q 0.08 C Shift Assignments>> CA :: 59.451 CB :: 29.229 CG :: 36.010 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 :: 7.960 HA :: 4.217 HB2 :: 2.168 HB3 :: 2.242 HG2 :: 2.442 HG3 :: 2.310 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 :: 119.535 Ave N Shift Values>> N :: 120.67(3.48) 1.E93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.51 I 0.29 K 0.11 Q 0.06 C Shift Assignments>> CA :: 59.959 CB :: 29.479 CG :: 36.010 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 :: 8.131 HA :: 3.988 HB2 :: 2.076 HB3 :: 2.182 HG2 :: 2.310 HG3 :: 2.310 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 :: 120.697 Ave N Shift Values>> N :: 120.67(3.48) 1.L94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 R 0.22 G 0.1 C Shift Assignments>> CA :: 58.489 CB :: 43.221 CG :: 27.453 CD1 :: 25.572 CD2 :: 23.004 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 :: 8.794 HA :: 3.792 HB2 :: 1.223 HB3 :: 2.282 HG :: 1.405 HD11 :: 0.471 HD12 :: 0.471 HD13 :: 0.471 HD21 :: -0.121 HD22 :: -0.121 HD23 :: -0.121 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 :: 122.256 Ave N Shift Values>> N :: 121.86(3.9) 1.E95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 I 0.3 K 0.07 Q 0.03 C Shift Assignments>> CA :: 59.846 CB :: 29.836 CG :: 36.374 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 :: 8.623 HA :: 4.055 HB2 :: 2.380 HB3 :: 2.487 HG2 :: 2.449 HG3 :: 2.482 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 :: 122.701 Ave N Shift Values>> N :: 120.67(3.48) 1.Q96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.36 R 0.11 E 0.09 I 0.04 C Shift Assignments>> CA :: 58.828 CB :: 28.235 CG :: 33.895 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 :: 8.400 HA :: 3.983 HB2 :: 2.076 HB3 :: 2.106 HG2 :: 2.457 HG3 :: 2.619 HE21 :: 7.662 HE22 :: 6.834 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 :: 118.991 NE2 :: 112.313 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 I 0.02 L 0.01 HN Overlap>> 1.L42 1.L42 C Shift Assignments>> CA :: 54.587 CB :: 18.848 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.242 HA :: 4.025 HB1 :: 1.575 HB2 :: 1.575 HB3 :: 1.575 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.454 Ave N Shift Values>> N :: 123.23(3.54) 1.L98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 R 0.37 G 0.03 HN Overlap>> 1.E38 1.E38 C Shift Assignments>> CA :: 58.376 CB :: 42.203 CG :: 25.862 CD1 :: 27.246 CD2 :: 26.030 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 :: 8.148 HA :: 3.525 HB2 :: 1.806 HB3 :: 2.003 HG :: 1.844 HD11 :: 0.934 HD12 :: 0.934 HD13 :: 0.934 HD21 :: 0.990 HD22 :: 0.990 HD23 :: 0.990 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 :: 121.751 Ave N Shift Values>> N :: 121.86(3.9) 1.Q99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 Q 0.28 K 0.25 I 0.01 HN Overlap>> 1.R21 1.R21 C Shift Assignments>> CA :: 58.320 CB :: 27.207 CG :: 32.681 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 :: 7.909 HA :: 3.865 HB2 :: 2.084 HB3 :: 2.084 HG2 :: 2.538 HG3 :: 2.538 HE21 :: 7.854 HE22 :: 6.806 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 :: 117.892 NE2 :: 112.196 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.68 R 0.31 C Shift Assignments>> CA :: 58.489 CB :: 31.446 CG :: 24.552 CD :: 28.266 CE :: 41.780 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 :: 7.279 HA :: 3.791 HB2 :: 1.560 HB3 :: 1.612 HG2 :: 1.207 HG3 :: 1.263 HD2 :: 1.452 HD3 :: 1.452 HE2 :: 2.739 HE3 :: 2.739 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.504 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I101 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Anomalous N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.F50 1.F50 C Shift Assignments>> CA :: 64.873 CB :: 35.727 CG1 :: 28.590 CG2 :: 12.356(S) CD1 :: 11.789 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 :: 7.154 HA :: 1.996(S) HB :: 0.007(S) HG12 :: -1.576(S) HG13 :: 0.417 HG21 :: -3.919(A) HG22 :: -3.919(A) HG23 :: -3.919(A) HD11 :: -1.569(A) HD12 :: -1.569(A) HD13 :: -1.569(A) 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 :: 119.362 Ave N Shift Values>> N :: 121.46(4.28) 1.R102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.55 G 0.42 HN Overlap>> 1.Q44 1.Q44 C Shift Assignments>> CA :: 59.900 CB :: 30.150 CG :: 27.487 CD :: 44.186 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 :: 7.416 HA :: 3.304 HB2 :: 1.775 HB3 :: 1.946 HG2 :: 1.750 HG3 :: 2.016 HD2 :: 3.251 HD3 :: 3.427 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 :: 117.096 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.E103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 I 0.19 K 0.13 Q 0.08 C Shift Assignments>> CA :: 58.885 CB :: 29.514 CG :: 36.143 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 :: 7.482 HA :: 3.861 HB2 :: 1.869 HB3 :: 1.923 HG2 :: 2.054 HG3 :: 2.308 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 :: 117.298 Ave N Shift Values>> N :: 120.67(3.48) 1.L104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.95 A 0.02 G 0.01 R 0.01 C Shift Assignments>> CA :: 56.793 CB :: 41.869 CG :: 25.896 CD1 :: 24.698 CD2 :: 22.659 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 :: 7.391 HA :: 3.785 HB2 :: 1.077 HB3 :: 0.853 HG :: 1.325 HD11 :: 0.117 HD12 :: 0.117 HD13 :: 0.117 HD21 :: 0.453 HD22 :: 0.453 HD23 :: 0.453 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 :: 119.138 Ave N Shift Values>> N :: 121.86(3.9) 1.A105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 HN Overlap>> 1.I79 1.I79 C Shift Assignments>> CA :: 53.287 CB :: 18.445 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.666 HA :: 3.895 HB1 :: 0.735 HB2 :: 0.735 HB3 :: 0.735 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.763 Ave N Shift Values>> N :: 123.23(3.54) 1.E106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.72 K 0.11 Q 0.08 I 0.07 C Shift Assignments>> CA :: 56.962 CB :: 30.094 CG :: 36.393 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 :: 7.543 HA :: 4.376 HB2 :: 2.080 HB3 :: 2.166 HG2 :: 2.417 HG3 :: 2.502 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 :: 116.742 Ave N Shift Values>> N :: 120.67(3.48) 1.K107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.23 G 0.01 C Shift Assignments>> CA :: 56.681 CB :: 32.566 CG :: 24.690 CD :: 28.970 CE :: 42.035 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 :: 7.744 HA :: 4.268 HB2 :: 1.822 HB3 :: 1.883 HG2 :: 1.493 HG3 :: 1.441 HD2 :: 1.667 HD3 :: 1.667 HE2 :: 2.973 HE3 :: 2.973 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 :: 120.563 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.21 G 0.01 C Shift Assignments>> CA :: 56.061 CB :: 32.910 CG :: 24.552 CD :: 28.930 CE :: 42.059 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 :: 8.257 HA :: 4.378 HB2 :: 1.791 HB3 :: 1.899 HG2 :: 1.450 HG3 :: 1.488 HD2 :: 1.699 HD3 :: 1.699 HE2 :: 2.987 HE3 :: 2.987 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 :: 122.761 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.21 N 0.18 F 0.16 K 0.04 I 0.01 C Shift Assignments>> CA :: 54.765 CB :: 40.411 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 :: 8.043 HA :: 4.470 HB2 :: 2.693 HB3 :: 2.764 HD21 :: 7.544 HD22 :: 6.845 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 :: 125.254 ND2 :: 112.828 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.7BU1 Overall Status: Residue type 7BU not supported. ########################################################################### Overall Results: #Consistent: 99 #Clerical: 0 #Suspicious: 8 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 108 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 108 #Suspicious: 1 C Shift Results: #Consistent: 375 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 781 #Duplicate: 0 #Unknown: 0 #Suspicious: 23 #Anomalous: 8 N Shift Results: #Consistent: 128 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.E2 CA = 50.000(S), Expected = 57.32, Std = 2.0900, ChiSquare = 4.6110e-04 1.E2 HB2 = 3.000(S), Expected = 2.02, Std = 0.2100, ChiSquare = 3.0613e-06 1.E2 HB3 = 3.000(S), Expected = 1.99, Std = 0.2300, ChiSquare = 1.1267e-05 1.L6 HB2 = 0.438(S), Expected = 1.61, Std = 0.3400, ChiSquare = 5.6673e-04 1.L6 HD21 = -0.485(S), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7938e-05 1.L6 HD22 = -0.485(S), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7938e-05 1.L6 HD23 = -0.485(S), Expected = 0.73, Std = 0.2900, ChiSquare = 2.7938e-05 1.G10 HA2 = 1.006(S), Expected = 3.97, Std = 0.3700, ChiSquare = 1.1395e-15 1.G10 HA3 = 2.051(S), Expected = 3.90, Std = 0.3700, ChiSquare = 5.8139e-07 1.H46 HB2 = 1.505(S), Expected = 3.10, Std = 0.3600, ChiSquare = 9.3991e-06 1.H46 HB3 = 1.754(S), Expected = 3.04, Std = 0.3800, ChiSquare = 7.1383e-04 1.H46 HD2 = 1.097(A), Expected = 7.00, Std = 0.4300, ChiSquare = 6.9101e-43 1.H46 HE1 = 2.637(A), Expected = 7.95, Std = 0.4800, ChiSquare = 1.7786e-28 1.H46 ND1 = 31.026(A), Expected = 195.02, Std = 18.5100, ChiSquare = 8.0193e-19 1.R47 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.A61 HA = 2.515(S), Expected = 4.26, Std = 0.4400, ChiSquare = 7.3117e-05 1.A61 HB1 = -0.083(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5571e-08 1.A61 HB2 = -0.083(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5571e-08 1.A61 HB3 = -0.083(S), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5571e-08 1.Q64 HB2 = 0.883(S), Expected = 2.05, Std = 0.2500, ChiSquare = 3.0415e-06 1.G65 HA2 = 1.624(S), Expected = 3.97, Std = 0.3700, ChiSquare = 2.2896e-10 1.G65 HA3 = 2.130(S), Expected = 3.90, Std = 0.3700, ChiSquare = 1.7203e-06 1.V69 HG21 = 2.140(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.7038e-06 1.V69 HG22 = 2.140(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.7038e-06 1.V69 HG23 = 2.140(S), Expected = 0.80, Std = 0.2800, ChiSquare = 1.7038e-06 1.I101 CG2 = 12.356(S), Expected = 17.53, Std = 1.3600, ChiSquare = 1.4214e-04 1.I101 HA = 1.996(S), Expected = 4.18, Std = 0.5600, ChiSquare = 9.6193e-05 1.I101 HB = 0.007(S), Expected = 1.78, Std = 0.2900, ChiSquare = 9.7290e-10 1.I101 HG12 = -1.576(S), Expected = 1.28, Std = 0.4000, ChiSquare = 9.3331e-13 1.I101 HG21 = -3.919(A), Expected = 0.77, Std = 0.2700, ChiSquare = 1.4755e-67 1.I101 HG22 = -3.919(A), Expected = 0.77, Std = 0.2700, ChiSquare = 1.4755e-67 1.I101 HG23 = -3.919(A), Expected = 0.77, Std = 0.2700, ChiSquare = 1.4755e-67 1.I101 HD11 = -1.569(A), Expected = 0.68, Std = 0.2900, ChiSquare = 8.8224e-15 1.I101 HD12 = -1.569(A), Expected = 0.68, Std = 0.2900, ChiSquare = 8.8224e-15 1.I101 HD13 = -1.569(A), Expected = 0.68, Std = 0.2900, ChiSquare = 8.8224e-15