Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.91 M 0.04 C 0.02 L 0.01 C Shift Assignments>> CA :: 52.060 CB :: 19.958 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.016 HB1 :: 1.491 HB2 :: 1.491 HB3 :: 1.491 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.27 L 0.24 K 0.15 F 0.09 Y 0.07 N 0.06 C 0.05 R 0.03 C Shift Assignments>> CA :: 54.728 CB :: 41.455 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 :: 4.642 HB2 :: 2.706 HB3 :: 2.576 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.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.24 C 0.23 M 0.11 E 0.07 R 0.01 HN Overlap>> 1.E83 2.R11 1.E83 2.R11 C Shift Assignments>> C :: 175.700 CA :: 55.553 CB :: 29.793 CG :: 33.792 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 :: 8.344 HA :: 4.391 HB2 :: 1.996 HB3 :: 2.115 HG2 :: 2.377 HG3 :: 2.377 HE21 :: 6.821 HE22 :: 7.514 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 :: 119.943 NE2 :: 112.295 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 C 0.24 R 0.19 G 0.12 A 0.01 C Shift Assignments>> C :: 177.737 CA :: 54.574 CB :: 43.588 CG :: 27.236 CD1 :: 23.777 CD2 :: 26.666 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 HA :: 4.692 HB2 :: 1.566 HB3 :: 1.746 HG :: 1.734 HD11 :: 0.938 HD12 :: 0.938 HD13 :: 0.938 HD21 :: 0.916 HD22 :: 0.916 HD23 :: 0.916 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 :: 123.330 Ave N Shift Values>> N :: 121.86(3.9) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 175.588 CA :: 60.581 CB :: 71.257 CG2 :: 21.876 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 :: 8.666 HA :: 4.511 HB :: 4.815 HG21 :: 1.370 HG22 :: 1.370 HG23 :: 1.370 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.130 Ave N Shift Values>> N :: 115.42(4.75) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 I 0.3 E 0.25 K 0.03 C Shift Assignments>> C :: 179.546 CA :: 60.284 CB :: 29.316 CG :: 36.791 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 :: 9.032 HA :: 4.020 HB2 :: 2.093 HB3 :: 2.093 HG2 :: 2.420 HG3 :: 2.370 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 :: 120.683 Ave N Shift Values>> N :: 120.67(3.48) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 I 0.31 E 0.25 K 0.02 C Shift Assignments>> C :: 179.216 CA :: 60.065 CB :: 29.313 CG :: 37.003 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 :: 8.746 HA :: 4.121 HB2 :: 1.985 HB3 :: 2.086 HG2 :: 2.375 HG3 :: 2.327 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 :: 119.578 Ave N Shift Values>> N :: 120.67(3.48) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.26 Q 0.16 K 0.15 I 0.05 M 0.03 C Shift Assignments>> C :: 179.231 CA :: 58.719 CB :: 29.510 CG :: 35.155 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 :: 7.757 HA :: 4.098 HG2 :: 2.482 HG3 :: 2.406 HE21 :: 7.538 HE22 :: 6.791 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 :: 119.832 NE2 :: 111.189 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 HN Overlap>> 2.E7 2.E7 C Shift Assignments>> C :: 177.859 CA :: 66.059 CB :: 37.668 CG1 :: 30.127 CG2 :: 17.582 CD1 :: 12.740 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 :: 8.541 HA :: 3.887 HB :: 2.057 HG12 :: 1.850 HG13 :: 1.176 HG21 :: 1.138 HG22 :: 1.138 HG23 :: 1.138 HD11 :: 0.904 HD12 :: 0.904 HD13 :: 0.904 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 :: 120.440 Ave N Shift Values>> N :: 121.46(4.28) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.62 A 0.28 I 0.05 C 0.02 HN Overlap>> 1.A15 1.A15 C Shift Assignments>> C :: 181.130 CA :: 55.532 CB :: 17.862 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.107 HA :: 4.139 HB1 :: 1.576 HB2 :: 1.576 HB3 :: 1.576 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.685 Ave N Shift Values>> N :: 123.23(3.54) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.33 I 0.18 K 0.03 M 0.01 Q 0.01 HN Overlap>> 1.E114 1.E114 C Shift Assignments>> C :: 179.933 CA :: 59.589 CB :: 29.867 CG :: 36.787 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 :: 7.804 HA :: 4.206 HB2 :: 1.882 HB3 :: 2.094 HG2 :: 2.481 HG3 :: 2.100 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 :: 119.299 Ave N Shift Values>> N :: 120.67(3.48) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 C 0.3 Y 0.29 C Shift Assignments>> C :: 178.992 CA :: 61.436 CB :: 38.683 CD1 :: 130.701 CD2 :: 130.701 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 :: 8.439 HA :: 4.846 HB2 :: 3.436 HB3 :: 3.436 HD1 :: 7.210 HD2 :: 7.210 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.269 Ave N Shift Values>> N :: 120.45(4.18) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.4 R 0.09 C Shift Assignments>> C :: 179.376 CA :: 60.224 CB :: 31.859 CG :: 25.719 CD :: 28.843 CE :: 41.803 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.160 HA :: 4.030 HB2 :: 1.919 HB3 :: 1.919 HG2 :: 1.275 HG3 :: 0.977 HD2 :: 1.359 HD3 :: 1.220 HE2 :: 2.555 HE3 :: 2.500 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 :: 123.637 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.3 I 0.23 K 0.06 Q 0.02 HN Overlap>> 2.E9 2.E9 C Shift Assignments>> C :: 179.804 CA :: 59.757 CB :: 29.065 CG :: 36.321 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 :: 7.848 HA :: 4.162 HB2 :: 2.169 HB3 :: 2.268 HG2 :: 2.411 HG3 :: 2.411 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 :: 120.887 Ave N Shift Values>> N :: 120.67(3.48) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.36 I 0.04 C 0.02 HN Overlap>> 1.A10 1.A10 C Shift Assignments>> C :: 178.261 CA :: 55.302 CB :: 18.149 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.179 HA :: 4.201 HB1 :: 1.914 HB2 :: 1.914 HB3 :: 1.914 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.718 Ave N Shift Values>> N :: 123.23(3.54) 1.F16 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.48 Y 0.32 C 0.19 C Shift Assignments>> C :: 177.753 CA :: 62.091 CB :: 39.577 CD1 :: 131.228 CD2 :: 131.228 CE1 :: 131.706 CE2 :: 131.706 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 :: 8.919 HA :: 3.213 HB2 :: 2.931 HB3 :: 3.223 HD1 :: 7.016 HD2 :: 7.016 HE1 :: 6.604 HE2 :: 6.604 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 :: 119.398 Ave N Shift Values>> N :: 120.45(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.828 CA :: 61.655 CB :: 63.265 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.014 HA :: 4.160 HB2 :: 4.068 HB3 :: 4.068 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 :: 113.591 Ave N Shift Values>> N :: 116.28(3.52) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.37 C Shift Assignments>> C :: 177.537 CA :: 57.295 CB :: 41.710 CG :: 26.672 CD1 :: 24.285 CD2 :: 24.169 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 :: 7.440 HA :: 4.050 HB2 :: 1.737 HB3 :: 1.830 HG :: 1.514 HD11 :: 0.877 HD12 :: 0.877 HD13 :: 0.877 HD21 :: 0.769 HD22 :: 0.769 HD23 :: 0.769 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 :: 120.770 Ave N Shift Values>> N :: 121.86(3.9) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.5 C 0.36 Y 0.12 C Shift Assignments>> C :: 176.765 CA :: 58.256 CB :: 41.187 CD1 :: 130.309 CD2 :: 130.309 CE1 :: 129.092 CE2 :: 129.092 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 :: 7.281 HA :: 4.238 HB2 :: 2.630 HB3 :: 2.810 HD1 :: 7.295 HD2 :: 7.295 HE1 :: 7.201 HE2 :: 7.201 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 :: 114.891 Ave N Shift Values>> N :: 120.45(4.18) 1.D20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.52 D 0.22 C 0.07 L 0.06 F 0.05 Y 0.05 HN Overlap>> 1.E67 1.E67 C Shift Assignments>> C :: 177.011 CA :: 52.439 CB :: 39.293 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 :: 7.883 HA :: 4.537 HB2 :: 2.389 HB3 :: 1.526(S) 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 :: 117.561 Ave N Shift Values>> N :: 120.65(3.86) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.42 R 0.04 V 0.03 Q 0.02 C Shift Assignments>> C :: 178.150 CA :: 58.425 CB :: 32.776 CG :: 24.657 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 :: 7.657 HA :: 4.011 HB2 :: 1.912 HB3 :: 1.912 HG2 :: 1.572 HG3 :: 1.496 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 :: 124.410 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.26 L 0.08 C 0.07 F 0.06 Y 0.05 C Shift Assignments>> C :: 177.747 CA :: 52.763 CB :: 39.587 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 :: 8.042 HA :: 4.623 HB2 :: 2.645 HB3 :: 3.086 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.082 Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 175.211 CA :: 47.388 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.670 HA2 :: 3.857 HA3 :: 3.857 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.262 Ave N Shift Values>> N :: 109.67(3.87) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.22 L 0.16 F 0.09 Y 0.07 C 0.06 K 0.03 C Shift Assignments>> C :: 177.497 CA :: 53.686 CB :: 40.479 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 :: 8.429 HA :: 4.527 HB2 :: 2.464 HB3 :: 3.071 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 :: 120.790 Ave N Shift Values>> N :: 120.65(3.86) 1.G25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.680 CA :: 45.548 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.604(S) HA2 :: 3.707 HA3 :: 4.383 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.080 Ave N Shift Values>> N :: 109.67(3.87) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.57 C 0.41 C Shift Assignments>> C :: 172.958 CA :: 59.956 CB :: 72.793 CG2 :: 21.537 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 :: 8.152 HA :: 5.316 HB :: 3.858 HG21 :: 1.055 HG22 :: 1.055 HG23 :: 1.055 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.914 Ave N Shift Values>> N :: 115.42(4.75) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.39 C Shift Assignments>> C :: 176.195 CA :: 60.605 CB :: 39.602 CG1 :: 27.039 CG2 :: 17.678 CD1 :: 15.633 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 :: 9.773 HA :: 4.977 HB :: 1.846 HG12 :: 1.216 HG13 :: 0.246 HG21 :: 0.982 HG22 :: 0.982 HG23 :: 0.982 HD11 :: 0.255 HD12 :: 0.255 HD13 :: 0.255 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 127.205 Ave N Shift Values>> N :: 121.46(4.28) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.52 C 0.47 C Shift Assignments>> C :: 176.691 CA :: 59.743 CB :: 72.657 CG2 :: 22.088 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 :: 8.576 HA :: 4.822 HB :: 4.855 HG21 :: 1.338 HG22 :: 1.338 HG23 :: 1.338 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 :: 116.956 Ave N Shift Values>> N :: 115.42(4.75) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 176.096 CA :: 66.322 CB :: 68.473 CG2 :: 22.305 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.204 HA :: 3.797 HB :: 4.343 HG21 :: 1.219 HG22 :: 1.219 HG23 :: 1.219 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.596 Ave N Shift Values>> N :: 115.42(4.75) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.48 C Shift Assignments>> C :: 180.058 CA :: 58.777 CB :: 32.758 CG :: 24.979 CD :: 29.089 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 :: 7.691 HA :: 4.152 HB2 :: 1.869 HB3 :: 1.869 HG2 :: 1.427 HG3 :: 1.523 HD2 :: 1.654 HD3 :: 1.654 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.217 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 I 0.3 E 0.11 C Shift Assignments>> C :: 179.336 CA :: 59.393 CB :: 29.985 CG :: 38.484 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 :: 7.727 HA :: 4.059 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 :: 121.889 Ave N Shift Values>> N :: 120.67(3.48) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.39 R 0.12 G 0.01 C Shift Assignments>> C :: 178.906 CA :: 58.244 CB :: 42.365 CG :: 26.802 CD1 :: 23.131 CD2 :: 26.186 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 :: 8.884 HA :: 4.166 HB2 :: 2.018 HB3 :: 1.440 HG :: 1.644 HD11 :: 0.961 HD12 :: 0.961 HD13 :: 0.961 HD21 :: 0.901 HD22 :: 0.901 HD23 :: 0.901 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 :: 121.073 Ave N Shift Values>> N :: 121.86(3.9) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.57 A 0.15 G 0.11 N 0.06 C 0.05 D 0.01 C Shift Assignments>> C :: 175.161 CA :: 48.584 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.843 HA2 :: 4.007 HA3 :: 3.612 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.114 Ave N Shift Values>> N :: 109.67(3.87) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 HN Overlap>> 1.E139 1.E139 1.N60 1.S38 1.N60 1.S38 C Shift Assignments>> C :: 177.206 CA :: 67.153 CB :: 68.848 CG2 :: 21.503 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 :: 8.029 HA :: 3.964 HB :: 4.363 HG21 :: 1.288 HG22 :: 1.288 HG23 :: 1.288 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.543 Ave N Shift Values>> N :: 115.42(4.75) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 179.129 CA :: 66.346 CB :: 31.414 CG1 :: 20.529 CG2 :: 23.129 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 :: 7.613 HA :: 3.606 HB :: 1.868 HG11 :: 0.267 HG12 :: 0.267 HG13 :: 0.267 HG21 :: 0.648 HG22 :: 0.648 HG23 :: 0.648 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 :: 121.993 Ave N Shift Values>> N :: 121.14(4.54) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 M 0.27 HN Overlap>> 1.F89 1.N53 1.Y138 1.F89 1.N53 1.Y138 C Shift Assignments>> C :: 178.851 CA :: 59.773 CB :: 32.399 CG :: 33.558 CE :: 17.690 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 :: 8.485 HA :: 3.935 HG2 :: 2.693 HG3 :: 2.693 HE1 :: 1.971 HE2 :: 1.971 HE3 :: 1.971 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 :: 118.437 Ave N Shift Values>> N :: 120.09(3.57) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.34 G 0.1 K 0.05 I 0.02 C Shift Assignments>> C :: 181.305 CA :: 59.399 CB :: 29.915 CD :: 43.611 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 :: 8.623 HA :: 4.849 HB2 :: 1.935 HB3 :: 1.935 HD2 :: 3.351 HD3 :: 3.162 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 :: 119.250 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.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T34 1.T34 C Shift Assignments>> C :: 175.118 CA :: 61.542 CB :: 62.659 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.950 HA :: 4.415 HB2 :: 4.109 HB3 :: 4.069 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 :: 118.612 Ave N Shift Values>> N :: 116.28(3.52) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.29 A 0.1 R 0.03 C Shift Assignments>> C :: 177.415 CA :: 54.447 CB :: 41.781 CG :: 26.094 CD1 :: 22.679 CD2 :: 26.144 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 :: 7.480 HA :: 4.554 HB2 :: 1.882 HB3 :: 1.730 HG :: 1.888 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 HD21 :: 0.766 HD22 :: 0.766 HD23 :: 0.766 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 :: 120.250 Ave N Shift Values>> N :: 121.86(3.9) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.535 CA :: 46.015 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.843 HA2 :: 3.856 HA3 :: 4.268 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.193 Ave N Shift Values>> N :: 109.67(3.87) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.28 C 0.26 E 0.21 Q 0.18 K 0.05 HN Overlap>> 1.I125 1.I125 2.Q23 2.Q23 C Shift Assignments>> C :: 174.419 CA :: 54.146 CB :: 30.900 CG :: 35.111 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 :: 7.992 HA :: 4.558 HB2 :: 1.868 HB3 :: 1.523 HG2 :: 2.073 HG3 :: 2.005 HE21 :: 7.283 HE22 :: 6.206 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 :: 118.182 NE2 :: 108.550 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N42 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.430 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 :: 123.256 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 177.617 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.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.434 CA :: 60.144 CB :: 71.030 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.252 HA :: 4.536 HB :: 4.735 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 :: 114.304 Ave N Shift Values>> N :: 115.42(4.75) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.28 E 0.26 K 0.05 Q 0.01 C Shift Assignments>> C :: 178.803 CA :: 60.139 CB :: 29.000 CG :: 36.409 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 :: 8.810 HA :: 4.025 HB2 :: 2.084 HB3 :: 2.084 HG2 :: 2.356 HG3 :: 2.356 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 :: 120.863 Ave N Shift Values>> N :: 120.67(3.48) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 A 0.45 I 0.02 C 0.02 C Shift Assignments>> C :: 181.294 CA :: 54.982 CB :: 18.343 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.292 HA :: 4.137 HB1 :: 1.410 HB2 :: 1.410 HB3 :: 1.410 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.346 Ave N Shift Values>> N :: 123.23(3.54) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.16 E 0.15 Q 0.13 H 0.11 R 0.1 I 0.09 M 0.02 V 0.01 L 0.01 C Shift Assignments>> C :: 178.676 CA :: 58.724 CB :: 28.986 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 :: 7.598 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 :: 118.800 Ave N Shift Values>> N :: 120.67(3.48) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.4 R 0.15 G 0.03 HN Overlap>> 1.R126 1.R126 C Shift Assignments>> C :: 178.709 CA :: 58.047 CB :: 42.798 CG :: 27.134 CD1 :: 23.664 CD2 :: 25.966 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 :: 8.241 HA :: 4.002 HB2 :: 2.096 HB3 :: 1.232 HG :: 1.791 HD11 :: 0.863 HD12 :: 0.863 HD13 :: 0.863 HD21 :: 0.894 HD22 :: 0.894 HD23 :: 0.894 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 :: 119.125 Ave N Shift Values>> N :: 121.86(3.9) 1.Q49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.24 K 0.22 E 0.1 R 0.04 I 0.03 M 0.01 C Shift Assignments>> C :: 178.402 CA :: 58.732 CB :: 28.466 CG :: 34.292 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 :: 8.227 HA :: 3.841 HB2 :: 2.122 HB3 :: 2.201 HG2 :: 2.523 HG3 :: 2.437 HE21 :: 7.518 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 :: 116.421 NE2 :: 112.354 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.24 K 0.18 F 0.15 L 0.14 Y 0.1 C 0.08 D 0.03 I 0.02 G 0.01 C Shift Assignments>> C :: 178.203 CA :: 58.433 CB :: 42.681 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 :: 7.778 HA :: 4.387 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 :: 120.299 Ave N Shift Values>> N :: 120.65(3.86) 1.M51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 M 0.34 C Shift Assignments>> C :: 179.605 CA :: 59.621 CB :: 34.071 CG :: 33.074 CE :: 16.767 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 :: 8.286 HA :: 3.915 HB2 :: 2.229 HB3 :: 2.010 HG2 :: 2.926 HG3 :: 2.383 HE1 :: 2.076 HE2 :: 2.076 HE3 :: 2.076 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 :: 118.179 Ave N Shift Values>> N :: 120.09(3.57) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.572 CA :: 65.219 CB :: 37.234 CG1 :: 29.322 CG2 :: 15.861 CD1 :: 13.146 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 :: 7.814 HA :: 3.520 HB :: 1.898 HG12 :: 0.981 HG13 :: 1.757 HG21 :: 0.680 HG22 :: 0.680 HG23 :: 0.680 HD11 :: 0.778 HD12 :: 0.778 HD13 :: 0.778 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 :: 117.393 Ave N Shift Values>> N :: 121.46(4.28) 1.N53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 F 0.2 C 0.18 N 0.12 D 0.07 E 0.05 I 0.04 L 0.03 M 0.02 HN Overlap>> 1.F89 1.F89 1.Y138 1.M36 1.Y138 1.M36 C Shift Assignments>> C :: 177.318 CA :: 56.275 CB :: 38.305 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 :: 8.480 HA :: 4.388 HB2 :: 2.913 HB3 :: 2.994 HD21 :: 7.858 HD22 :: 6.873 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.431 ND2 :: 112.313 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.38 I 0.08 M 0.05 K 0.04 Q 0.03 C Shift Assignments>> C :: 177.474 CA :: 58.972 CB :: 30.313 CG :: 36.246 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 :: 7.576 HA :: 3.986 HB2 :: 2.110 HB3 :: 2.035 HG2 :: 2.276 HG3 :: 2.276 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 :: 116.564 Ave N Shift Values>> N :: 120.67(3.48) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 V 0.36 C Shift Assignments>> C :: 175.625 CA :: 60.480 CB :: 32.291 CG1 :: 19.175 CG2 :: 21.809 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 :: 7.079 HA :: 4.484 HB :: 2.414 HG11 :: 0.910 HG12 :: 0.910 HG13 :: 0.910 HG21 :: 0.812 HG22 :: 0.812 HG23 :: 0.812 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 :: 107.643 Ave N Shift Values>> N :: 121.14(4.54) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.27 L 0.14 F 0.09 Y 0.07 C 0.06 K 0.01 C Shift Assignments>> C :: 176.163 CA :: 53.637 CB :: 40.211 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 :: 7.590 HA :: 4.613 HB2 :: 2.757 HB3 :: 2.603 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 :: 122.209 Ave N Shift Values>> N :: 120.65(3.86) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.19 C 0.04 L 0.02 C Shift Assignments>> C :: 178.739 CA :: 54.330 CB :: 19.504 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.432 HA :: 4.216 HB1 :: 1.542 HB2 :: 1.542 HB3 :: 1.542 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.715 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>> N 0.4 D 0.29 L 0.09 C 0.06 F 0.06 Y 0.05 C Shift Assignments>> C :: 177.911 CA :: 52.684 CB :: 39.905 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 HA :: 4.661 HB2 :: 2.669 HB3 :: 3.054 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 113.766 Ave N Shift Values>> N :: 120.65(3.86) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.08 L 0.04 A 0.02 P 0.02 C Shift Assignments>> C :: 175.014 CA :: 47.410 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.547 HA2 :: 3.820 HA3 :: 3.917 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.383 Ave N Shift Values>> N :: 109.67(3.87) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 C 0.12 D 0.07 Y 0.05 F 0.04 M 0.02 E 0.02 L 0.01 HN Overlap>> 1.E139 1.T34 1.E139 1.T34 C Shift Assignments>> C :: 176.880 CA :: 52.574 CB :: 37.741 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 :: 8.091 HA :: 4.661 HB2 :: 3.330 HB3 :: 2.681 HD21 :: 7.697 HD22 :: 7.067 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.515 ND2 :: 115.306 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.314 CA :: 45.823 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.642(S) HA2 :: 4.219 HA3 :: 3.490 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.494 Ave N Shift Values>> N :: 109.67(3.87) 1.T62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.56 C 0.43 C Shift Assignments>> C :: 173.358 CA :: 59.525 CB :: 71.982 CG2 :: 22.465 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 :: 7.686 HA :: 4.786 HB :: 4.016 HG21 :: 1.129 HG22 :: 1.129 HG23 :: 1.129 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 :: 108.882 Ave N Shift Values>> N :: 115.42(4.75) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 175.663 CA :: 60.203 CB :: 39.679 CG1 :: 27.525 CG2 :: 18.369 CD1 :: 13.320 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 :: 8.959 HA :: 5.156 HB :: 2.092 HG12 :: 1.612 HG13 :: 0.981 HG21 :: 1.227 HG22 :: 1.227 HG23 :: 1.227 HD11 :: 0.817 HD12 :: 0.817 HD13 :: 0.817 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.448 Ave N Shift Values>> N :: 121.46(4.28) 1.D64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.28 R 0.09 K 0.08 N 0.07 C 0.04 F 0.04 Y 0.02 G 0.02 C Shift Assignments>> C :: 176.552 CA :: 52.357 CB :: 42.361 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 :: 8.904 HA :: 5.355 HB2 :: 3.080 HB3 :: 2.859 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 :: 128.548 Ave N Shift Values>> N :: 120.65(3.86) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 Y 0.33 F 0.18 C Shift Assignments>> C :: 173.504 CA :: 63.847 CB :: 36.134 CD1 :: 131.883 CD2 :: 131.883 CE1 :: 132.155 CE2 :: 132.155 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 :: 8.959 HA :: 4.038 HB2 :: 2.840 HB3 :: 2.154 HD1 :: 6.764 HD2 :: 6.764 HE1 :: 7.193 HE2 :: 7.193 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 :: 119.092 Ave N Shift Values>> N :: 120.45(4.18) 1.P66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.6 C 0.35 G 0.03 C Shift Assignments>> C :: 180.070 CA :: 66.621 CB :: 30.763 CG :: 28.575 CD :: 49.149 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 :: 3.895 HB2 :: 2.257 HB3 :: 1.916 HG2 :: 1.940 HG3 :: 2.218 HD2 :: 3.790 HD3 :: 3.790 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.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.36 I 0.15 K 0.04 M 0.02 Q 0.01 HN Overlap>> 1.D20 1.D20 C Shift Assignments>> C :: 178.842 CA :: 58.583 CB :: 29.611 CG :: 36.920 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 :: 7.858 HA :: 4.127 HB2 :: 2.113 HB3 :: 2.113 HG2 :: 2.906 HG3 :: 2.552 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 :: 117.607 Ave N Shift Values>> N :: 120.67(3.48) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.44 Y 0.39 C 0.16 C Shift Assignments>> C :: 177.038 CA :: 61.196 CB :: 39.908 CD1 :: 131.957 CD2 :: 131.957 CE1 :: 131.195 CE2 :: 131.195 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 :: 8.838 HA :: 3.945 HB2 :: 3.165 HB3 :: 3.165 HD1 :: 6.924 HD2 :: 6.924 HE1 :: 6.998 HE2 :: 6.998 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 :: 123.528 Ave N Shift Values>> N :: 120.45(4.18) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.47 HN Overlap>> 1.A103 1.E139 1.A103 1.E139 C Shift Assignments>> C :: 179.316 CA :: 57.865 CB :: 40.883 CG :: 25.733 CD1 :: 23.486 CD2 :: 25.382 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 :: 8.204 HA :: 3.246 HB2 :: 1.557 HB3 :: 1.055 HG :: 0.939 HD11 :: 0.408 HD12 :: 0.408 HD13 :: 0.408 HD21 :: 0.521 HD22 :: 0.521 HD23 :: 0.521 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 :: 118.611 Ave N Shift Values>> N :: 121.86(3.9) 1.T70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.8 C 0.19 C Shift Assignments>> C :: 177.296 CA :: 66.313 CB :: 67.983 CG2 :: 23.544 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 :: 7.461 HA :: 3.807 HB :: 4.233 HG21 :: 1.316 HG22 :: 1.316 HG23 :: 1.316 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 :: 114.707 Ave N Shift Values>> N :: 115.42(4.75) 1.M71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 M 0.35 V 0.02 I 0.02 HN Overlap>> 1.A73 1.A73 C Shift Assignments>> C :: 180.060 CA :: 59.269 CB :: 32.432 CE :: 17.028 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 :: 7.596 HA :: 4.159 HB2 :: 1.888 HB3 :: 1.848 HE1 :: 1.790 HE2 :: 1.790 HE3 :: 1.790 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 :: 120.846 Ave N Shift Values>> N :: 120.09(3.57) 1.M72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 A 0.31 C 0.27 HN Overlap>> 1.D80 1.D80 C Shift Assignments>> C :: 176.656 CA :: 54.794 CG :: 32.170 CE :: 18.283 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 :: 8.421 HA :: 4.300 HG2 :: 1.395 HG3 :: 1.441 HE1 :: 1.703 HE2 :: 1.703 HE3 :: 1.703 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 :: 123.015 Ave N Shift Values>> N :: 120.09(3.57) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.12 C 0.01 HN Overlap>> 1.M71 1.M71 C Shift Assignments>> C :: 177.814 CA :: 52.636 CB :: 18.933 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.700 HA :: 4.277 HB1 :: 1.271 HB2 :: 1.271 HB3 :: 1.271 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.854 Ave N Shift Values>> N :: 123.23(3.54) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.39 G 0.09 K 0.02 C Shift Assignments>> CA :: 56.414 CB :: 30.324 CG :: 27.045 CD :: 43.635 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 :: 7.608 HA :: 4.235 HB2 :: 1.835 HB3 :: 1.835 HG2 :: 1.662 HG3 :: 1.615 HD2 :: 3.169 HD3 :: 3.169 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 :: 119.080 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.K75 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.49 C 0.36 A 0.13 C Shift Assignments>> CA :: 55.717 CB :: 33.367 CG :: 32.264 CE :: 17.310 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 :: 4.459 HB2 :: 2.099 HB3 :: 2.024 HG2 :: 2.618 HG3 :: 2.552 HE1 :: 2.096 HE2 :: 2.096 HE3 :: 2.096 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.K77 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D78 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.690 CA :: 62.222 CB :: 69.741 CG2 :: 21.735 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> HA :: 4.330 HB :: 4.291 HG21 :: 1.225 HG22 :: 1.225 HG23 :: 1.225 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.23 K 0.14 F 0.1 Y 0.07 N 0.06 C 0.05 R 0.02 HN Overlap>> 1.M72 1.M72 C Shift Assignments>> CA :: 54.876 CB :: 41.354 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 :: 8.397 HA :: 4.675 HB2 :: 2.775 HB3 :: 2.658 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 :: 123.082 Ave N Shift Values>> N :: 120.65(3.86) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.634 CA :: 59.475 CB :: 63.643 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.480 HB2 :: 3.997 HB3 :: 3.968 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.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.38 I 0.09 K 0.05 M 0.03 Q 0.02 C Shift Assignments>> C :: 177.681 CA :: 58.133 CB :: 29.835 CG :: 36.611 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 :: 8.404 HA :: 4.242 HB2 :: 2.190 HB3 :: 2.190 HG2 :: 2.339 HG3 :: 2.339 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 :: 122.595 Ave N Shift Values>> N :: 120.67(3.48) 1.E83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.34 I 0.16 K 0.05 Q 0.02 M 0.01 HN Overlap>> 1.Q3 1.Q3 C Shift Assignments>> C :: 178.812 CA :: 59.487 CB :: 29.616 CG :: 36.317 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 :: 8.283 HA :: 4.080 HB2 :: 2.115 HB3 :: 2.115 HG2 :: 2.362 HG3 :: 2.362 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 :: 119.953 Ave N Shift Values>> N :: 120.67(3.48) 1.E84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.26 I 0.26 K 0.02 M 0.01 HN Overlap>> 1.A103 1.A103 C Shift Assignments>> C :: 178.732 CA :: 59.553 CB :: 29.630 CG :: 37.356 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 :: 8.347 HA :: 4.193 HB2 :: 2.176 HB3 :: 2.100 HG2 :: 2.455 HG3 :: 2.365 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 :: 118.553 Ave N Shift Values>> N :: 120.67(3.48) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 HN Overlap>> 1.M144 1.M144 C Shift Assignments>> C :: 178.183 CA :: 63.938 CB :: 37.006 CG1 :: 28.937 CG2 :: 19.068 CD1 :: 12.265 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 :: 7.875 HA :: 4.015 HB :: 2.234 HG12 :: 1.246 HG13 :: 1.729 HG21 :: 1.136 HG22 :: 1.136 HG23 :: 1.136 HD11 :: 0.793 HD12 :: 0.793 HD13 :: 0.793 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 :: 120.209 Ave N Shift Values>> N :: 121.46(4.28) 1.R86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.41 G 0.06 K 0.03 C Shift Assignments>> C :: 179.164 CA :: 59.941 CB :: 29.800 CG :: 27.499 CD :: 43.186 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 :: 8.302 HA :: 4.183 HB2 :: 1.860 HB3 :: 2.055 HG2 :: 1.535 HG3 :: 1.698 HD2 :: 2.954 HD3 :: 2.954 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 :: 122.041 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.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.33 I 0.15 K 0.09 Q 0.05 M 0.01 C Shift Assignments>> C :: 178.813 CA :: 59.213 CB :: 29.138 CG :: 36.026 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 :: 8.049 HA :: 4.136 HB2 :: 2.072 HB3 :: 2.200 HG2 :: 2.320 HG3 :: 2.291 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 :: 119.268 Ave N Shift Values>> N :: 120.67(3.48) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.31 I 0.04 C 0.02 C Shift Assignments>> C :: 178.241 CA :: 55.217 CB :: 17.673 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.140 HA :: 4.006 HB1 :: 1.667 HB2 :: 1.667 HB3 :: 1.667 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.233 Ave N Shift Values>> N :: 123.23(3.54) 1.F89 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.48 Y 0.3 C 0.2 HN Overlap>> 1.N53 1.Y138 1.M36 1.N53 1.Y138 1.M36 C Shift Assignments>> C :: 176.636 CA :: 62.304 CB :: 39.065 CD1 :: 131.233 CD2 :: 131.233 CE1 :: 131.599 CE2 :: 131.599 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 :: 8.506 HA :: 3.023 HB2 :: 3.254 HB3 :: 3.254 HD1 :: 7.030 HD2 :: 7.030 HE1 :: 6.595 HE2 :: 6.595 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.478 Ave N Shift Values>> N :: 120.45(4.18) SRO Rule Breaks>> (HA > HB2 : 0.9952) (HA > HB3 : 0.9955) 1.R90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.39 G 0.1 K 0.03 C Shift Assignments>> C :: 178.272 CA :: 59.063 CB :: 30.170 CG :: 27.964 CD :: 43.637 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 :: 7.754 HA :: 3.913 HB2 :: 1.978 HB3 :: 1.978 HG2 :: 1.728 HG3 :: 1.945 HD2 :: 3.244 HD3 :: 3.244 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 :: 115.869 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.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 177.620 CA :: 65.579 CB :: 31.564 CG1 :: 21.086 CG2 :: 22.747 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 :: 7.593 HA :: 3.611 HB :: 2.287 HG11 :: 0.863 HG12 :: 0.863 HG13 :: 0.863 HG21 :: 1.079 HG22 :: 1.079 HG23 :: 1.079 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 :: 117.878 Ave N Shift Values>> N :: 121.14(4.54) 1.F92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.41 F 0.38 C 0.2 HN Overlap>> 1.L112 1.L112 C Shift Assignments>> C :: 177.219 CA :: 58.558 CB :: 39.725 CD1 :: 131.665 CD2 :: 131.665 CE1 :: 132.343 CE2 :: 132.343 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 :: 7.643 HA :: 4.239 HB2 :: 2.810 HB3 :: 2.633 HD1 :: 7.293 HD2 :: 7.293 HE1 :: 7.406 HE2 :: 7.406 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.090 Ave N Shift Values>> N :: 120.45(4.18) 1.D93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.62 D 0.12 C 0.09 Y 0.05 F 0.04 L 0.02 M 0.01 C Shift Assignments>> C :: 177.106 CA :: 52.364 CB :: 38.398 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 :: 7.930 HA :: 4.507 HB2 :: 2.328 HB3 :: 1.365(S) 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 :: 117.781 Ave N Shift Values>> N :: 120.65(3.86) 1.K94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.44 R 0.08 C Shift Assignments>> C :: 178.258 CA :: 59.050 CB :: 32.910 CG :: 24.347 CD :: 28.614 CE :: 41.810 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 :: 7.575 HA :: 3.937 HB2 :: 1.857 HB3 :: 1.857 HG2 :: 1.517 HG3 :: 1.458 HD2 :: 1.611 HD3 :: 1.611 HE2 :: 2.823 HE3 :: 2.823 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.904 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.27 L 0.09 F 0.07 C 0.07 Y 0.06 C Shift Assignments>> C :: 177.770 CA :: 53.023 CB :: 39.685 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 :: 8.202 HA :: 4.587 HB2 :: 2.658 HB3 :: 3.106 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.206 Ave N Shift Values>> N :: 120.65(3.86) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 C 0.07 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 175.180 CA :: 47.265 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.785 HA2 :: 3.826 HA3 :: 3.880 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.368 Ave N Shift Values>> N :: 109.67(3.87) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 D 0.11 C 0.1 Y 0.05 F 0.05 L 0.02 M 0.01 E 0.01 C Shift Assignments>> C :: 176.074 CA :: 52.688 CB :: 38.238 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 :: 8.353 HA :: 4.669 HB2 :: 2.684 HB3 :: 3.427 HD21 :: 8.029 HD22 :: 7.338 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 :: 119.643 ND2 :: 116.283 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G98 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.81 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 172.376 CA :: 45.215 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.631(S) HA2 :: 3.437 HA3 :: 4.064 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.963 Ave N Shift Values>> N :: 109.67(3.87) 1.Y99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 G 0.21 C 0.21 C Shift Assignments>> C :: 174.723 CA :: 56.059 CB :: 43.448 CD1 :: 133.459 CD2 :: 133.459 CE1 :: 118.282 CE2 :: 118.282 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 :: 7.601 HA :: 5.101 HB2 :: 2.475 HB3 :: 2.525 HD1 :: 6.756 HD2 :: 6.756 HE1 :: 6.937 HE2 :: 6.937 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 :: 115.577 Ave N Shift Values>> N :: 120.52(4.2) 1.I100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 175.413 CA :: 60.580 CB :: 38.820 CG1 :: 27.192 CG2 :: 17.478 CD1 :: 15.527 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 10.235 HA :: 4.857 HB :: 1.921 HG12 :: 1.253 HG13 :: 0.362 HG21 :: 0.992 HG22 :: 0.992 HG23 :: 0.992 HD11 :: 0.351 HD12 :: 0.351 HD13 :: 0.351 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 127.224 Ave N Shift Values>> N :: 121.46(4.28) 1.S101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.78 T 0.21 C Shift Assignments>> C :: 175.400 CA :: 55.864 CB :: 66.921 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.986 HA :: 4.865 HB2 :: 4.464 HB3 :: 4.032 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 :: 123.832 Ave N Shift Values>> N :: 116.28(3.52) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.26 I 0.07 C 0.03 C Shift Assignments>> C :: 179.275 CA :: 55.962 CB :: 18.208 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.173 HA :: 3.940 HB1 :: 1.523 HB2 :: 1.523 HB3 :: 1.523 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.912 Ave N Shift Values>> N :: 123.23(3.54) 1.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.4 I 0.03 C 0.03 HN Overlap>> 1.E84 1.L69 1.E84 1.L69 C Shift Assignments>> C :: 181.508 CA :: 55.261 CB :: 18.337 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.276 HA :: 4.067 HB1 :: 1.450 HB2 :: 1.450 HB3 :: 1.450 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.614 Ave N Shift Values>> N :: 123.23(3.54) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 I 0.36 E 0.15 C Shift Assignments>> C :: 179.698 CA :: 59.240 CB :: 29.202 CG :: 38.132 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 :: 7.883 HA :: 4.082 HB2 :: 2.539 HB3 :: 2.539 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 :: 119.822 Ave N Shift Values>> N :: 120.67(3.48) 1.L105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 L 0.39 R 0.09 C Shift Assignments>> C :: 178.474 CA :: 58.223 CB :: 41.732 CG :: 27.331 CD1 :: 23.293 CD2 :: 26.121 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 :: 8.720 HA :: 4.132 HB2 :: 2.031 HB3 :: 1.441 HG :: 1.632 HD11 :: 0.973 HD12 :: 0.973 HD13 :: 0.973 HD21 :: 0.985 HD22 :: 0.985 HD23 :: 0.985 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 :: 122.054 Ave N Shift Values>> N :: 121.86(3.9) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.32 G 0.15 K 0.02 C Shift Assignments>> C :: 178.669 CA :: 60.363 CB :: 30.226 CG :: 28.007 CD :: 43.765 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 :: 8.868 HA :: 3.728 HB2 :: 2.038 HB3 :: 2.038 HG2 :: 1.553 HG3 :: 1.662 HD2 :: 3.281 HD3 :: 3.202 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 :: 119.182 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.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 H 0.37 HN Overlap>> 2.K20 2.K20 C Shift Assignments>> CA :: 60.222 CB :: 30.614 CD2 :: 118.222 CE1 :: 139.036 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.015 HA :: 4.303 HB2 :: 3.327 HB3 :: 3.266 HD2 :: 6.815 HE1 :: 7.766 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.136 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 178.514 CA :: 66.474 CB :: 31.573 CG1 :: 22.928 CG2 :: 20.432 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 :: 7.784 HA :: 3.473 HB :: 1.894 HG11 :: 0.647 HG12 :: 0.647 HG13 :: 0.647 HG21 :: 0.287 HG22 :: 0.287 HG23 :: 0.287 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 :: 119.019 Ave N Shift Values>> N :: 121.14(4.54) 1.M109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 M 0.43 A 0.02 C Shift Assignments>> C :: 178.832 CA :: 57.672 CB :: 30.862 CG :: 32.757 CE :: 16.954 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 :: 8.189 HA :: 4.201 HB2 :: 1.953 HB3 :: 2.143 HG2 :: 2.715 HG3 :: 2.589 HE1 :: 1.912 HE2 :: 1.912 HE3 :: 1.912 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 :: 115.640 Ave N Shift Values>> N :: 120.09(3.57) 1.T110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 178.629 CA :: 66.189 CB :: 68.738 CG2 :: 21.526 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 :: 8.489 HA :: 4.271 HB :: 4.311 HG21 :: 1.280 HG22 :: 1.280 HG23 :: 1.280 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 :: 116.735 Ave N Shift Values>> N :: 115.42(4.75) 1.N111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.21 C 0.18 F 0.17 N 0.17 D 0.07 E 0.07 I 0.03 L 0.03 M 0.02 C Shift Assignments>> C :: 176.688 CA :: 55.831 CB :: 38.124 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 :: 7.928 HA :: 4.494 HB2 :: 2.795 HB3 :: 2.833 HD21 :: 7.373 HD22 :: 6.424 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 :: 122.949 ND2 :: 111.325 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.29 R 0.05 A 0.01 G 0.01 HN Overlap>> 1.F92 1.F92 C Shift Assignments>> C :: 177.138 CA :: 55.430 CB :: 42.062 CG :: 26.518 CD1 :: 23.476 CD2 :: 25.934 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 :: 7.694 HA :: 4.389 HB2 :: 1.971 HB3 :: 1.716 HG :: 1.985 HD11 :: 0.866 HD12 :: 0.866 HD13 :: 0.866 HD21 :: 0.851 HD22 :: 0.851 HD23 :: 0.851 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 :: 118.109 Ave N Shift Values>> N :: 121.86(3.9) 1.G113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.480 CA :: 45.470 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.841 HA2 :: 3.757 HA3 :: 4.316 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.842 Ave N Shift Values>> N :: 109.67(3.87) 1.E114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 R 0.18 C 0.15 M 0.14 Q 0.12 E 0.1 K 0.08 HN Overlap>> 1.E11 1.E11 C Shift Assignments>> C :: 175.027 CA :: 54.439 CB :: 30.782 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 :: 7.785 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 :: 119.358 Ave N Shift Values>> N :: 120.67(3.48) 1.K115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.49 C 0.35 R 0.12 G 0.01 C Shift Assignments>> C :: 175.174 CA :: 55.565 CB :: 32.959 CG :: 24.765 CD :: 29.098 CE :: 42.252 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>> HA :: 4.461 HB2 :: 1.699 HB3 :: 1.747 HG2 :: 1.432 HG3 :: 1.320 HD2 :: 1.679 HD3 :: 1.679 HE2 :: 2.993 HE3 :: 2.993 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) 1.L116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 R 0.3 G 0.29 L 0.07 C Shift Assignments>> C :: 177.564 CA :: 54.629 CB :: 44.279 CG :: 28.618 CD1 :: 27.346 CD2 :: 26.544 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 :: 8.196 HA :: 4.990 HB2 :: 1.773 HB3 :: 1.706 HG :: 1.766 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 HD21 :: 0.829 HD22 :: 0.829 HD23 :: 0.829 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 :: 125.587 Ave N Shift Values>> N :: 121.86(3.9) 1.T117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.77 C 0.22 C Shift Assignments>> C :: 175.624 CA :: 60.026 CB :: 71.132 CG2 :: 21.947 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 :: 8.794 HA :: 4.585 HB :: 4.735 HG21 :: 1.272 HG22 :: 1.272 HG23 :: 1.272 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.513 Ave N Shift Values>> N :: 115.42(4.75) 1.D118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.28 C 0.14 I 0.09 L 0.07 D 0.07 N 0.01 K 0.01 C Shift Assignments>> C :: 178.147 CA :: 57.866 CB :: 39.851 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 :: 8.819 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 :: 121.221 Ave N Shift Values>> N :: 120.65(3.86) 1.E119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.2 C 0.2 I 0.18 N 0.14 Y 0.12 F 0.06 M 0.03 C Shift Assignments>> C :: 179.136 CG :: 37.000 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 :: 4.122 HB2 :: 1.963 HB3 :: 2.085 HG2 :: 2.335 HG3 :: 2.335 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.E120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 I 0.34 E 0.14 C Shift Assignments>> C :: 178.433 CA :: 59.572 CB :: 29.666 CG :: 38.138 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 :: 7.626 HA :: 3.700 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 :: 119.232 Ave N Shift Values>> N :: 120.67(3.48) 1.V121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.82 C 0.17 HN Overlap>> 1.D129 1.D129 C Shift Assignments>> C :: 177.296 CA :: 66.748 CB :: 31.555 CG1 :: 23.776 CG2 :: 22.502 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 :: 7.866 HA :: 3.555 HB :: 2.214 HG11 :: 1.040 HG12 :: 1.040 HG13 :: 1.040 HG21 :: 1.097 HG22 :: 1.097 HG23 :: 1.097 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 :: 118.418 Ave N Shift Values>> N :: 121.14(4.54) 1.D122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.23 L 0.12 C 0.11 D 0.1 K 0.07 I 0.05 N 0.01 HN Overlap>> 2.Q19 2.Q19 C Shift Assignments>> C :: 179.443 CA :: 57.510 CB :: 40.579 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 :: 8.046 HA :: 4.338 HB2 :: 2.775 HB3 :: 2.627 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 :: 118.997 Ave N Shift Values>> N :: 120.65(3.86) 1.E123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.33 I 0.11 K 0.1 Q 0.06 M 0.01 C Shift Assignments>> C :: 178.156 CA :: 58.463 CB :: 29.214 CG :: 36.052 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 :: 8.035 HA :: 4.238 HB2 :: 2.150 HB3 :: 2.150 HG2 :: 2.444 HG3 :: 2.327 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 :: 119.980 Ave N Shift Values>> N :: 120.67(3.48) 1.M124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 M 0.29 C Shift Assignments>> C :: 179.880 CA :: 59.885 CB :: 33.923 CG :: 33.372 CE :: 16.688 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 :: 8.206 HA :: 4.026 HB2 :: 1.978 HB3 :: 2.257 HG2 :: 2.861 HG3 :: 2.435 HE1 :: 2.081 HE2 :: 2.081 HE3 :: 2.081 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 :: 120.628 Ave N Shift Values>> N :: 120.09(3.57) 1.I125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.42 HN Overlap>> 1.Q41 2.Q23 1.Q41 2.Q23 C Shift Assignments>> C :: 177.115 CA :: 63.589 CB :: 36.097 CG1 :: 28.138 CG2 :: 16.283 CD1 :: 10.611 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 :: 7.982 HA :: 3.541 HB :: 2.185 HG12 :: 1.390 HG13 :: 1.519 HG21 :: 0.717 HG22 :: 0.717 HG23 :: 0.717 HD11 :: 0.725 HD12 :: 0.725 HD13 :: 0.725 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.238 Ave N Shift Values>> N :: 121.46(4.28) 1.R126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.41 G 0.07 K 0.03 HN Overlap>> 1.L48 1.L48 C Shift Assignments>> C :: 179.193 CA :: 59.805 CB :: 30.179 CG :: 27.509 CD :: 43.332 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 :: 8.300 HA :: 4.011 HB2 :: 1.974 HB3 :: 1.871 HG2 :: 1.650 HG3 :: 1.767 HD2 :: 3.247 HD3 :: 3.212 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 :: 119.190 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.E127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 I 0.08 K 0.07 Q 0.05 M 0.04 C Shift Assignments>> C :: 177.110 CA :: 58.674 CB :: 29.862 CG :: 36.067 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 :: 7.757 HA :: 3.951 HB2 :: 2.024 HB3 :: 2.024 HG2 :: 2.284 HG3 :: 2.328 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 :: 116.285 Ave N Shift Values>> N :: 120.67(3.48) 1.A128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 L 0.08 C 0.04 M 0.01 C Shift Assignments>> C :: 177.515 CA :: 51.904 CB :: 21.025 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.135 HA :: 4.406 HB1 :: 1.430 HB2 :: 1.430 HB3 :: 1.430 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.624 Ave N Shift Values>> N :: 123.23(3.54) 1.D129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.18 L 0.18 F 0.09 Y 0.07 C 0.06 K 0.04 HN Overlap>> 1.V121 1.V121 C Shift Assignments>> C :: 176.016 CA :: 53.862 CB :: 40.667 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 :: 7.843 HA :: 4.499 HB2 :: 2.510 HB3 :: 2.878 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 :: 118.452 Ave N Shift Values>> N :: 120.65(3.86) 1.I130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.931 CA :: 63.589 CB :: 38.504 CG1 :: 28.113 CG2 :: 17.402 CD1 :: 12.445 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 :: 8.272 HA :: 3.888 HB :: 2.011 HG12 :: 1.332 HG13 :: 1.706 HG21 :: 0.961 HG22 :: 0.961 HG23 :: 0.961 HD11 :: 0.905 HD12 :: 0.905 HD13 :: 0.905 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 127.463 Ave N Shift Values>> N :: 121.46(4.28) 1.D131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.27 L 0.13 F 0.1 Y 0.08 C 0.07 K 0.01 C Shift Assignments>> C :: 178.362 CA :: 53.861 CB :: 40.077 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 :: 8.359 HA :: 4.557 HB2 :: 2.651 HB3 :: 3.101 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 :: 116.587 Ave N Shift Values>> N :: 120.65(3.86) 1.G132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 C 0.09 L 0.04 P 0.03 A 0.03 N 0.01 C Shift Assignments>> C :: 175.317 CA :: 47.548 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.573 HA2 :: 3.828 HA3 :: 3.992 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.559 Ave N Shift Values>> N :: 109.67(3.87) 1.D133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.24 L 0.15 F 0.09 Y 0.07 C 0.06 K 0.02 C Shift Assignments>> C :: 177.701 CA :: 53.689 CB :: 40.348 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 :: 8.350 HA :: 4.489 HB2 :: 2.961 HB3 :: 2.502 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 :: 120.989 Ave N Shift Values>> N :: 120.65(3.86) 1.G134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 172.902 CA :: 45.874 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.441 HA2 :: 4.057 HA3 :: 3.447 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.002 Ave N Shift Values>> N :: 109.67(3.87) 1.Q135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 C 0.28 Q 0.11 C Shift Assignments>> C :: 174.681 CA :: 53.337 CB :: 32.218 CG :: 32.973 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 :: 7.941 HA :: 4.853 HB2 :: 1.693 HB3 :: 2.036 HG2 :: 1.953 HG3 :: 1.953 HE21 :: 6.421 HE22 :: 5.825 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 :: 115.133 NE2 :: 108.460 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> C :: 175.904 CA :: 61.872 CB :: 33.741 CG1 :: 22.465 CG2 :: 21.885 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.145 HA :: 5.221 HB :: 2.332 HG11 :: 0.926 HG12 :: 0.926 HG13 :: 0.926 HG21 :: 1.303 HG22 :: 1.303 HG23 :: 1.303 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 :: 125.635 Ave N Shift Values>> N :: 121.14(4.54) 1.N137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.7 D 0.1 C 0.1 F 0.03 Y 0.03 L 0.01 C Shift Assignments>> C :: 174.971 CA :: 51.145 CB :: 38.331 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 :: 9.627 HA :: 5.216 HB2 :: 3.359 HB3 :: 3.359 HD21 :: 7.230 HD22 :: 6.825 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 129.360 ND2 :: 108.232 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.65 C 0.34 HN Overlap>> 1.F89 1.N53 1.F89 1.N53 1.M36 1.M36 C Shift Assignments>> C :: 176.141 CA :: 62.900 CB :: 37.750 CD1 :: 132.403 CD2 :: 132.403 CE1 :: 118.024 CE2 :: 118.024 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 :: 8.464 HA :: 3.421 HB2 :: 2.080 HB3 :: 2.402 HD1 :: 6.340 HD2 :: 6.340 HE1 :: 6.514 HE2 :: 6.514 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 :: 118.514 Ave N Shift Values>> N :: 120.52(4.2) 1.E139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.44 C 0.37 E 0.15 K 0.01 HN Overlap>> 1.T34 1.N60 1.L69 1.T34 1.N60 1.L69 C Shift Assignments>> C :: 180.647 CA :: 60.521 CB :: 28.906 CG :: 37.330 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 :: 8.102 HA :: 3.648 HB2 :: 2.113 HB3 :: 1.995 HG2 :: 2.388 HG3 :: 2.320 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 :: 118.588 Ave N Shift Values>> N :: 120.67(3.48) 1.E140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.36 I 0.15 K 0.03 M 0.02 C Shift Assignments>> C :: 179.553 CA :: 58.489 CB :: 29.719 CG :: 37.093 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 :: 8.774 HA :: 4.039 HB2 :: 2.246 HB3 :: 2.626 HG2 :: 2.877 HG3 :: 2.472 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 :: 119.846 Ave N Shift Values>> N :: 120.67(3.48) 1.F141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.42 Y 0.4 C 0.17 C Shift Assignments>> C :: 176.680 CA :: 61.449 CB :: 39.762 CD1 :: 132.082 CD2 :: 132.082 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 :: 8.991 HA :: 4.059 HB2 :: 3.435 HB3 :: 3.191 HD1 :: 6.943 HD2 :: 6.943 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 :: 125.165 Ave N Shift Values>> N :: 120.45(4.18) 1.V142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 179.636 CA :: 67.237 CB :: 31.336 CG1 :: 21.325 CG2 :: 23.033 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 :: 8.529 HA :: 3.069 HB :: 1.890 HG11 :: 0.739 HG12 :: 0.739 HG13 :: 0.739 HG21 :: 0.508 HG22 :: 0.508 HG23 :: 0.508 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 :: 119.639 Ave N Shift Values>> N :: 121.14(4.54) 1.Q143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.24 K 0.21 R 0.07 E 0.06 I 0.03 M 0.01 C Shift Assignments>> C :: 178.100 CA :: 58.902 CB :: 28.051 CG :: 34.027 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 :: 7.359 HA :: 3.908 HB2 :: 2.128 HB3 :: 2.181 HG2 :: 2.423 HG3 :: 2.423 HE21 :: 7.448 HE22 :: 6.732 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 :: 118.019 NE2 :: 111.782 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.45 HN Overlap>> 1.I85 1.I85 C Shift Assignments>> C :: 177.502 CA :: 58.674 CB :: 33.505 CG :: 31.797 CE :: 16.833 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 :: 7.940 HA :: 4.090 HB2 :: 2.125 HB3 :: 2.105 HG2 :: 2.554 HG3 :: 2.359 HE1 :: 1.907 HE2 :: 1.907 HE3 :: 1.907 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 :: 120.244 Ave N Shift Values>> N :: 120.09(3.57) 1.M145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 A 0.34 C 0.24 C Shift Assignments>> C :: 176.684 CA :: 54.429 CB :: 31.945 CG :: 32.407 CE :: 18.099 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 :: 7.632 HA :: 4.487 HB2 :: 1.846 HB3 :: 1.666 HG2 :: 1.600 HG3 :: 1.600 HE1 :: 1.780 HE2 :: 1.780 HE3 :: 1.780 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 :: 113.944 Ave N Shift Values>> N :: 120.09(3.57) 1.T146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.042 CA :: 62.001 CB :: 70.312 CG2 :: 21.122 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 :: 7.444 HA :: 4.316 HB :: 4.249 HG21 :: 1.171 HG22 :: 1.171 HG23 :: 1.171 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 :: 111.479 Ave N Shift Values>> N :: 115.42(4.75) 1.A147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.14 C 0.01 C Shift Assignments>> C :: 176.591 CA :: 52.894 CB :: 18.975 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.835 HA :: 4.310 HB1 :: 1.411 HB2 :: 1.411 HB3 :: 1.411 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.706 Ave N Shift Values>> N :: 123.23(3.54) 1.K148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.44 R 0.09 C Shift Assignments>> C :: 181.434 CA :: 57.483 CB :: 33.829 CG :: 24.758 CD :: 29.152 CE :: 42.250 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 :: 7.895 HA :: 4.159 HB2 :: 1.837 HB3 :: 1.691 HG2 :: 1.406 HG3 :: 1.406 HD2 :: 1.684 HD3 :: 1.684 HE2 :: 3.004 HE3 :: 3.004 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 :: 126.500 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.A1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> A 0.92 M 0.03 C 0.02 L 0.01 C Shift Assignments>> CA :: 51.810(D) CB :: 19.927(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.012(D) HB1 :: 1.481(D) HB2 :: 1.481(D) HB3 :: 1.481(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 2.L2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> L 0.6 C 0.22 G 0.08 R 0.08 C Shift Assignments>> C :: 177.074 CA :: 54.693(D) CB :: 43.322(D) CG :: 27.022(D) CD1 :: 25.417(D) CD2 :: 24.628(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> HA :: 4.461(D) HB2 :: 1.628(D) HB3 :: 1.628(D) HG :: 1.768(D) HD11 :: 0.920(D) HD12 :: 0.920(D) HD13 :: 0.920(D) HD21 :: 0.894(D) HD22 :: 0.894(D) HD23 :: 0.894(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) 2.S3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> CA :: 57.968(D) CB :: 64.508(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.752(D) HA :: 4.429(D) HB2 :: 4.295(D) HB3 :: 4.098(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 120.727(D) Ave N Shift Values>> N :: 116.28(3.52) 2.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.42 K 0.4 R 0.15 C Shift Assignments>> C :: 178.981(D) CA :: 59.105(D) CB :: 31.968(D) CG :: 24.627(D) CD :: 28.792(D) CE :: 42.216(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 :: 8.815(D) HA :: 4.173(D) HB2 :: 1.906(D) HB3 :: 1.938(D) HG2 :: 1.597(D) HG3 :: 1.543(D) HD2 :: 1.751(D) HD3 :: 1.751(D) HE2 :: 3.037(D) HE3 :: 3.037(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.058(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.D5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.25 Y 0.22 D 0.14 L 0.13 C 0.11 I 0.04 K 0.04 N 0.03 C Shift Assignments>> C :: 178.805(D) CA :: 56.888(D) CB :: 40.288(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 :: 8.404(D) HA :: 4.443(D) HB2 :: 2.723(D) HB3 :: 2.590(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 :: 117.125(D) Ave N Shift Values>> N :: 120.65(3.86) 2.K6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 K 0.33 R 0.26 C Shift Assignments>> C :: 178.761(D) CA :: 57.422(D) CB :: 31.546(D) CG :: 24.668(D) CD :: 27.636(D) CE :: 41.930(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.776(D) HA :: 4.273(D) HB2 :: 1.947(D) HB3 :: 1.947(D) HG2 :: 1.516(D) HG3 :: 1.435(D) HD2 :: 1.708(D) HD3 :: 1.576(D) HE2 :: 2.888(D) HE3 :: 2.754(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 :: 121.680(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 I 0.3 E 0.2 K 0.01 M 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 178.600(D) CA :: 60.635(D) CB :: 30.029(D) CG :: 37.267(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.471(D) HA :: 3.871(D) HB2 :: 2.177(D) HB3 :: 2.177(D) HG2 :: 2.326(D) HG3 :: 2.135(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.514(D) Ave N Shift Values>> N :: 120.67(3.48) 2.E8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 E 0.33 I 0.12 K 0.1 Q 0.06 M 0.01 C Shift Assignments>> C :: 178.743(D) CA :: 59.041(D) CB :: 29.233(D) CG :: 35.926(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.117(D) HA :: 4.193(D) HB2 :: 2.127(D) HB3 :: 2.226(D) HG2 :: 2.414(D) HG3 :: 2.414(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 :: 118.175(D) Ave N Shift Values>> N :: 120.67(3.48) 2.E9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.4 E 0.34 I 0.14 K 0.05 Q 0.03 M 0.02 HN Overlap>> 1.E14 1.E14 C Shift Assignments>> C :: 178.966(D) CA :: 59.778(D) CB :: 29.973(D) CG :: 36.192(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 :: 7.820(D) HA :: 4.096(D) HB2 :: 2.270(D) HB3 :: 2.270(D) HG2 :: 2.310(D) HG3 :: 2.448(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.873(D) Ave N Shift Values>> N :: 120.67(3.48) 2.I10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.86 C 0.13 HN Overlap>> 2.Q19 2.Q19 C Shift Assignments>> C :: 177.495(D) CA :: 65.422(D) CB :: 37.886(D) CG1 :: 29.640(D) CG2 :: 17.325(D) CD1 :: 13.974(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.178(D) HA :: 3.750(D) HB :: 2.153(D) HG12 :: 1.411(D) HG13 :: 1.999(D) HG21 :: 1.100(D) HG22 :: 1.100(D) HG23 :: 1.100(D) HD11 :: 1.049(D) HD12 :: 1.049(D) HD13 :: 1.049(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.026(D) Ave N Shift Values>> N :: 121.46(4.28) 2.R11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 R 0.31 G 0.15 K 0.02 HN Overlap>> 1.Q3 1.Q3 C Shift Assignments>> C :: 178.395(D) CA :: 60.646(D) CB :: 30.455(D) CG :: 27.905 CD :: 43.748 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 :: 8.424(D) HA :: 3.884(D) HB2 :: 2.057(D) HB3 :: 2.057(D) HG2 :: 1.516 HG3 :: 1.754 HD2 :: 3.329 HD3 :: 3.329 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 :: 119.928(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) 2.K12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.48 K 0.39 R 0.1 G 0.01 C Shift Assignments>> C :: 178.977(D) CA :: 60.331(D) CB :: 32.546(D) CG :: 25.439(D) CD :: 29.688(D) CE :: 42.155(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 :: 8.064(D) HA :: 3.947(D) HB2 :: 2.020(D) HB3 :: 2.020(D) HG2 :: 1.717(D) HG3 :: 1.412(D) HD2 :: 1.756(D) HD3 :: 1.756(D) HE2 :: 3.003(D) HE3 :: 3.003(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.730(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.I13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.86 C 0.13 C Shift Assignments>> C :: 179.250(D) CA :: 65.379(D) CB :: 38.728(D) CG1 :: 29.629(D) CG2 :: 17.514(D) CD1 :: 14.308(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.195(D) HA :: 3.774(D) HB :: 1.970(D) HG12 :: 1.166(D) HG13 :: 1.916(D) HG21 :: 0.948(D) HG22 :: 0.948(D) HG23 :: 0.948(D) HD11 :: 0.993(D) HD12 :: 0.993(D) HD13 :: 0.993(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.422(D) Ave N Shift Values>> N :: 121.46(4.28) 2.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.53 L 0.39 R 0.05 C Shift Assignments>> C :: 179.039(D) CA :: 58.419(D) CB :: 41.502(D) CG :: 27.043(D) CD1 :: 26.393(D) CD2 :: 22.108(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.483(D) HA :: 4.001(D) HB2 :: 2.025(D) HB3 :: 1.464(D) HG :: 1.962(D) HD11 :: 0.955(D) HD12 :: 0.955(D) HD13 :: 0.955(D) HD21 :: 0.918(D) HD22 :: 0.918(D) HD23 :: 0.918(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 :: 119.761(D) Ave N Shift Values>> N :: 121.86(3.9) 2.R15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.17 C 0.13 T 0.12 V 0.12 S 0.1 F 0.09 Y 0.09 E 0.03 K 0.02 R 0.02 H 0.02 Q 0.01 P 0.01 M 0.01 HN Overlap>> 2.N16 2.N16 C Shift Assignments>> C :: 179.026(D) CA :: 60.465(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.410(D) HA :: 3.873(D) HB2 :: 1.956 HB3 :: 1.956 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 :: 119.267(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) 2.N16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.24 F 0.2 C 0.18 N 0.11 D 0.07 E 0.05 I 0.05 L 0.03 M 0.02 HN Overlap>> 2.R15 2.R15 C Shift Assignments>> C :: 178.108(D) CA :: 56.344(D) CB :: 38.320(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 :: 8.487(D) HA :: 4.511(D) HB2 :: 3.007(D) HB3 :: 2.908(D) HD21 :: 7.645(D) HD22 :: 7.005(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.292(D) ND2 :: 111.967(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.N17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.24 C 0.19 F 0.19 N 0.11 E 0.08 D 0.06 I 0.05 L 0.02 M 0.02 C Shift Assignments>> C :: 178.062(D) CA :: 56.309(D) CB :: 38.099(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 :: 8.768(D) HA :: 4.493(D) HB2 :: 2.832(D) HB3 :: 2.932(D) HD21 :: 7.118(D) HD22 :: 7.094(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.334(D) ND2 :: 109.359(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.56 L 0.35 R 0.07 C Shift Assignments>> C :: 178.147(D) CA :: 58.206(D) CB :: 41.568(D) CG :: 27.508(D) CD1 :: 22.794(D) CD2 :: 25.948(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.492(D) HA :: 4.299(D) HB2 :: 1.559(D) HB3 :: 2.087(D) HG :: 1.441(D) HD11 :: 0.989(D) HD12 :: 0.989(D) HD13 :: 0.989(D) HD21 :: 0.881(D) HD22 :: 0.881(D) HD23 :: 0.881(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.705(D) Ave N Shift Values>> N :: 121.86(3.9) 2.Q19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.38 Q 0.22 K 0.2 R 0.07 E 0.05 I 0.04 HN Overlap>> 1.D122 2.I10 1.D122 2.I10 C Shift Assignments>> C :: 178.823(D) CA :: 59.456(D) CB :: 28.007(D) CG :: 33.916(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.133(D) HA :: 4.066(D) HB2 :: 2.266(D) HB3 :: 2.266(D) HG2 :: 2.535(D) HG3 :: 2.429(D) HE21 :: 7.397(D) HE22 :: 6.828(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.963(D) NE2 :: 111.344(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.K20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.46 K 0.44 R 0.08 HN Overlap>> 1.H107 1.H107 C Shift Assignments>> C :: 179.720(D) CA :: 59.717(D) CB :: 32.094(D) CG :: 25.267(D) CD :: 29.238(D) CE :: 42.020(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 :: 8.044(D) HA :: 4.087(D) HB2 :: 2.018(D) HB3 :: 1.975(D) HG2 :: 1.670(D) HG3 :: 1.504(D) HD2 :: 1.719(D) HD3 :: 1.719(D) HE2 :: 2.993(D) HE3 :: 2.993(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.165(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.T21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.965(D) CA :: 68.133(D) CB :: 69.613(D) CG2 :: 22.411(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.251(D) HA :: 3.996(D) HB :: 4.352(D) HG21 :: 1.502(D) HG22 :: 1.502(D) HG23 :: 1.502(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.160(D) Ave N Shift Values>> N :: 115.42(4.75) 2.R22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 I 0.16 V 0.12 E 0.1 R 0.08 H 0.07 K 0.05 Q 0.05 P 0.03 M 0.01 C Shift Assignments>> C :: 178.981(D) CA :: 60.899(D) CB :: 30.056(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.638(D) HA :: 3.905(D) HB2 :: 2.000(D) HB3 :: 1.887(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 :: 120.953(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) 2.Q23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 Q 0.25 K 0.25 R 0.07 E 0.04 I 0.02 M 0.01 HN Overlap>> 1.I125 1.Q41 1.I125 1.Q41 C Shift Assignments>> C :: 178.385(D) CA :: 58.710(D) CB :: 28.361(D) CG :: 33.712(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.973(D) HA :: 4.071(D) HB2 :: 2.224(D) HB3 :: 2.188(D) HG2 :: 2.521(D) HG3 :: 2.521(D) HE21 :: 7.417(D) HE22 :: 6.829(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.169(D) NE2 :: 111.098(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.R24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 E 0.16 R 0.14 H 0.12 Q 0.09 K 0.06 V 0.06 I 0.05 M 0.04 C Shift Assignments>> C :: 178.824(D) CA :: 59.344(D) CB :: 30.338(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 :: 7.950(D) HA :: 4.076 HB2 :: 1.977 HB3 :: 1.977 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 :: 120.771(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) 2.L25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.53 C 0.37 R 0.06 C Shift Assignments>> C :: 178.882(D) CA :: 56.989(D) CB :: 41.723(D) CG :: 27.209(D) CD1 :: 25.939(D) CD2 :: 22.925(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.402(D) HA :: 4.137(D) HB2 :: 1.857(D) HB3 :: 1.564(D) HG :: 1.864(D) HD11 :: 0.829(D) HD12 :: 0.829(D) HD13 :: 0.829(D) HD21 :: 0.832(D) HD22 :: 0.832(D) HD23 :: 0.832(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 :: 119.102(D) Ave N Shift Values>> N :: 121.86(3.9) 2.R26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.44 C 0.42 G 0.1 K 0.02 C Shift Assignments>> C :: 176.899(D) CA :: 57.721(D) CB :: 30.125(D) CG :: 27.400(D) CD :: 43.730(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 :: 7.709(D) HA :: 4.226(D) HB2 :: 1.914(D) HB3 :: 1.914(D) HG2 :: 1.686(D) HG3 :: 1.686(D) HD2 :: 3.212(D) HD3 :: 3.212(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.421(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) 2.S27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> CA :: 59.718(D) CB :: 63.678(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.755(D) HA :: 4.377(D) HB2 :: 3.925(D) HB3 :: 3.886(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 :: 114.688(D) Ave N Shift Values>> N :: 116.28(3.52) 2.Y28 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>> CA :: 57.989(D) CB :: 38.359(D) CD1 :: 133.180(D) CD2 :: 133.180(D) CE1 :: 118.139(D) CE2 :: 118.139(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 :: 7.819(D) HA :: 4.586(D) HB2 :: 3.132(D) HB3 :: 3.025(D) HD1 :: 7.128(D) HD2 :: 7.128(D) HE1 :: 6.817(D) HE2 :: 6.817(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 :: 121.202(D) Ave N Shift Values>> N :: 120.52(4.2) 2.N29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.18 C 0.09 Y 0.08 F 0.08 L 0.05 C Shift Assignments>> CA :: 53.401(D) CB :: 38.867(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>> HA :: 4.677(D) HB2 :: 2.846(D) HB3 :: 2.733(D) HD21 :: 7.525(D) HD22 :: 6.900(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> ND2 :: 112.366(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.R30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> R 0.47 C 0.4 G 0.07 K 0.03 C Shift Assignments>> CA :: 56.629(D) CB :: 30.563(D) CG :: 27.072(D) CD :: 43.478(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> HA :: 4.265(D) HB2 :: 1.830(D) HB3 :: 1.741(D) HG2 :: 1.560(D) HG3 :: 1.560(D) HD2 :: 3.187(D) HD3 :: 3.187(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) 2.H31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> H 0.53 C 0.46 C Shift Assignments>> CA :: 56.637(D) CB :: 30.923(D) CD2 :: 120.069(D) CE1 :: 138.627(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>> HA :: 4.677(D) HB2 :: 3.168(D) HB3 :: 3.110(D) HD2 :: 7.033(D) HE1 :: 7.814(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) 2.T32 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 :: 174.104 CA :: 61.967(D) CB :: 69.833(D) CG2 :: 21.603(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.894(D) HA :: 4.309(D) HB :: 4.179(D) HG21 :: 1.155(D) HG22 :: 1.155(D) HG23 :: 1.155(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.988(D) Ave N Shift Values>> N :: 115.42(4.75) 2.L33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.64 C 0.28 R 0.04 G 0.01 A 0.01 C Shift Assignments>> C :: 176.899(D) CA :: 55.354(D) CB :: 42.439(D) CG :: 26.996(D) CD1 :: 24.922(D) CD2 :: 23.733(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.170(D) HA :: 4.392(D) HB2 :: 1.632(D) HB3 :: 1.625(D) HG :: 1.622(D) HD11 :: 0.930(D) HD12 :: 0.930(D) HD13 :: 0.930(D) HD21 :: 0.880(D) HD22 :: 0.880(D) HD23 :: 0.880(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.685(D) Ave N Shift Values>> N :: 121.86(3.9) 2.V34 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 :: 175.388(D) CA :: 62.115(D) CB :: 32.963(D) CG1 :: 20.534(D) CG2 :: 21.311(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.011(D) HA :: 4.131(D) HB :: 2.073(D) HG11 :: 0.936(D) HG12 :: 0.936(D) HG13 :: 0.936(D) HG21 :: 0.947(D) HG22 :: 0.947(D) HG23 :: 0.947(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.235(D) Ave N Shift Values>> N :: 121.14(4.54) 2.A35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.9 M 0.05 C 0.02 L 0.01 C Shift Assignments>> C :: 176.207(D) CA :: 52.238(D) CB :: 19.707(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.284(D) HA :: 4.400(D) HB1 :: 1.389(D) HB2 :: 1.389(D) HB3 :: 1.389(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.799(D) Ave N Shift Values>> N :: 123.23(3.54) 2.D36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.18 R 0.18 D 0.13 F 0.09 Y 0.06 C 0.05 C Shift Assignments>> C :: 180.910(D) CA :: 55.920(D) CB :: 42.458(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 :: 7.843(D) HA :: 4.378(D) HB2 :: 2.649(D) HB3 :: 2.574(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 :: 125.946(D) Ave N Shift Values>> N :: 120.65(3.86) 3.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 141 #Clerical: 36 #Suspicious: 7 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 179 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 5 Shift Relative Order (SRO) Results: #Consistent: 182 #Suspicious: 2 C Shift Results: #Consistent: 598 #Duplicate: 150 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 926 #Duplicate: 252 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 147 #Duplicate: 36 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F16 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.D20 HB3 = 1.526(S), Expected = 2.66, Std = 0.2800, ChiSquare = 5.1218e-05 1.G25 H = 10.604(S), Expected = 8.33, Std = 0.6500, ChiSquare = 4.6795e-04 1.G61 H = 10.642(S), Expected = 8.33, Std = 0.6500, ChiSquare = 3.7522e-04 1.F89 SRO Rule Break>> HA > HB2 : 0.995201919232307 1.F89 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.D93 HB3 = 1.365(S), Expected = 2.66, Std = 0.2800, ChiSquare = 3.7460e-06 1.G98 H = 10.631(S), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0013e-04 2.A1 CA = 51.810(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.0176e-01 2.A1 CB = 19.927(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.1631e-01 2.A1 HA = 4.012(D), Expected = 4.26, Std = 0.4400, ChiSquare = 5.7300e-01 2.A1 HB1 = 1.481(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1437e-01 2.A1 HB2 = 1.481(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1437e-01 2.A1 HB3 = 1.481(D), Expected = 1.35, Std = 0.2600, ChiSquare = 6.1437e-01 2.L2 CA = 54.693(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.6341e-01 2.L2 CB = 43.322(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.9037e-01 2.L2 CG = 27.022(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.2587e-01 2.L2 CD1 = 25.417(D), Expected = 24.72, Std = 1.5900, ChiSquare = 6.6112e-01 2.L2 CD2 = 24.628(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.3386e-01 2.L2 HA = 4.461(D), Expected = 4.32, Std = 0.4700, ChiSquare = 7.6418e-01 2.L2 HB2 = 1.628(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.5778e-01 2.L2 HB3 = 1.628(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.6418e-01 2.L2 HG = 1.768(D), Expected = 1.51, Std = 0.3300, ChiSquare = 4.3432e-01 2.L2 HD11 = 0.920(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.4376e-01 2.L2 HD12 = 0.920(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.4376e-01 2.L2 HD13 = 0.920(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.4376e-01 2.L2 HD21 = 0.894(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.7172e-01 2.L2 HD22 = 0.894(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.7172e-01 2.L2 HD23 = 0.894(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.7172e-01 2.S3 CA = 57.968(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.1639e-01 2.S3 CB = 64.508(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.3238e-01 2.S3 H = 8.752(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.2371e-01 2.S3 HA = 4.429(D), Expected = 4.48, Std = 0.4000, ChiSquare = 8.9854e-01 2.S3 HB2 = 4.295(D), Expected = 3.88, Std = 0.2500, ChiSquare = 9.6914e-02 2.S3 HB3 = 4.098(D), Expected = 3.85, Std = 0.2700, ChiSquare = 3.5835e-01 2.S3 N = 120.727(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.0646e-01 2.K4 C = 178.981(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.4180e-01 2.K4 CA = 59.105(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.2731e-01 2.K4 CB = 31.968(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.4423e-01 2.K4 CG = 24.627(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.1596e-01 2.K4 CD = 28.792(D), Expected = 28.96, Std = 1.0800, ChiSquare = 8.7638e-01 2.K4 CE = 42.216(D), Expected = 41.89, Std = 0.8200, ChiSquare = 6.9095e-01 2.K4 H = 8.815(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.9757e-01 2.K4 HA = 4.173(D), Expected = 4.27, Std = 0.4400, ChiSquare = 8.2552e-01 2.K4 HB2 = 1.906(D), Expected = 1.78, Std = 0.2500, ChiSquare = 6.1426e-01 2.K4 HB3 = 1.938(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.6336e-01 2.K4 HG2 = 1.597(D), Expected = 1.37, Std = 0.2600, ChiSquare = 3.8262e-01 2.K4 HG3 = 1.543(D), Expected = 1.35, Std = 0.2800, ChiSquare = 4.9064e-01 2.K4 HD2 = 1.751(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.2158e-01 2.K4 HD3 = 1.751(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.9248e-01 2.K4 HE2 = 3.037(D), Expected = 2.92, Std = 0.1900, ChiSquare = 5.3803e-01 2.K4 HE3 = 3.037(D), Expected = 2.91, Std = 0.2000, ChiSquare = 5.2543e-01 2.K4 N = 123.058(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.9429e-01 2.D5 C = 178.805(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.6935e-01 2.D5 CA = 56.888(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.7892e-01 2.D5 CB = 40.288(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.1479e-01 2.D5 H = 8.404(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.7125e-01 2.D5 HA = 4.443(D), Expected = 4.59, Std = 0.3200, ChiSquare = 6.4596e-01 2.D5 HB2 = 2.723(D), Expected = 2.72, Std = 0.2600, ChiSquare = 9.9079e-01 2.D5 HB3 = 2.590(D), Expected = 2.66, Std = 0.2800, ChiSquare = 8.0259e-01 2.D5 N = 117.125(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.6113e-01 2.K6 C = 178.761(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.8892e-01 2.K6 CA = 57.422(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.3012e-01 2.K6 CB = 31.546(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.8463e-01 2.K6 CG = 24.668(D), Expected = 24.89, Std = 1.1300, ChiSquare = 8.4425e-01 2.K6 CD = 27.636(D), Expected = 28.96, Std = 1.0800, ChiSquare = 2.2023e-01 2.K6 CE = 41.930(D), Expected = 41.89, Std = 0.8200, ChiSquare = 9.6109e-01 2.K6 H = 7.776(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.9019e-01 2.K6 HA = 4.273(D), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9456e-01 2.K6 HB2 = 1.947(D), Expected = 1.78, Std = 0.2500, ChiSquare = 5.0413e-01 2.K6 HB3 = 1.947(D), Expected = 1.74, Std = 0.2700, ChiSquare = 4.4328e-01 2.K6 HG2 = 1.516(D), Expected = 1.37, Std = 0.2600, ChiSquare = 5.7443e-01 2.K6 HG3 = 1.435(D), Expected = 1.35, Std = 0.2800, ChiSquare = 7.6145e-01 2.K6 HD2 = 1.708(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.5599e-01 2.K6 HD3 = 1.576(D), Expected = 1.60, Std = 0.2200, ChiSquare = 9.1313e-01 2.K6 HE2 = 2.888(D), Expected = 2.92, Std = 0.1900, ChiSquare = 8.6625e-01 2.K6 HE3 = 2.754(D), Expected = 2.91, Std = 0.2000, ChiSquare = 4.3539e-01 2.K6 N = 121.680(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.6728e-01 2.E7 C = 178.600(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.7498e-01 2.E7 CA = 60.635(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.1271e-01 2.E7 CB = 30.029(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.9119e-01 2.E7 CG = 37.267(D), Expected = 36.11, Std = 1.1900, ChiSquare = 3.3092e-01 2.E7 H = 8.471(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.1112e-01 2.E7 HA = 3.871(D), Expected = 4.25, Std = 0.4100, ChiSquare = 3.5528e-01 2.E7 HB2 = 2.177(D), Expected = 2.02, Std = 0.2100, ChiSquare = 4.5469e-01 2.E7 HB3 = 2.177(D), Expected = 1.99, Std = 0.2300, ChiSquare = 4.1619e-01 2.E7 HG2 = 2.326(D), Expected = 2.27, Std = 0.2100, ChiSquare = 7.8973e-01 2.E7 HG3 = 2.135(D), Expected = 2.25, Std = 0.2200, ChiSquare = 6.0116e-01 2.E7 N = 120.514(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6424e-01 2.E8 C = 178.743(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.3680e-01 2.E8 CA = 59.041(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.1026e-01 2.E8 CB = 29.233(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.5145e-01 2.E8 CG = 35.926(D), Expected = 36.11, Std = 1.1900, ChiSquare = 8.7712e-01 2.E8 H = 8.117(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.1809e-01 2.E8 HA = 4.193(D), Expected = 4.25, Std = 0.4100, ChiSquare = 8.8943e-01 2.E8 HB2 = 2.127(D), Expected = 2.02, Std = 0.2100, ChiSquare = 6.1038e-01 2.E8 HB3 = 2.226(D), Expected = 1.99, Std = 0.2300, ChiSquare = 3.0485e-01 2.E8 HG2 = 2.414(D), Expected = 2.27, Std = 0.2100, ChiSquare = 4.9289e-01 2.E8 HG3 = 2.414(D), Expected = 2.25, Std = 0.2200, ChiSquare = 4.5600e-01 2.E8 N = 118.175(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.7340e-01 2.E9 C = 178.966(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.8243e-01 2.E9 CA = 59.778(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.3956e-01 2.E9 CB = 29.973(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.8284e-01 2.E9 CG = 36.192(D), Expected = 36.11, Std = 1.1900, ChiSquare = 9.4506e-01 2.E9 H = 7.820(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.8736e-01 2.E9 HA = 4.096(D), Expected = 4.25, Std = 0.4100, ChiSquare = 7.0721e-01 2.E9 HB2 = 2.270(D), Expected = 2.02, Std = 0.2100, ChiSquare = 2.3386e-01 2.E9 HB3 = 2.270(D), Expected = 1.99, Std = 0.2300, ChiSquare = 2.2346e-01 2.E9 HG2 = 2.310(D), Expected = 2.27, Std = 0.2100, ChiSquare = 8.4894e-01 2.E9 HG3 = 2.448(D), Expected = 2.25, Std = 0.2200, ChiSquare = 3.6812e-01 2.E9 N = 120.873(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.5348e-01 2.I10 C = 177.495(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.9157e-01 2.I10 CA = 65.422(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5491e-01 2.I10 CB = 37.886(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.1264e-01 2.I10 CG1 = 29.640(D), Expected = 27.71, Std = 1.6800, ChiSquare = 2.5063e-01 2.I10 CG2 = 17.325(D), Expected = 17.53, Std = 1.3600, ChiSquare = 8.8018e-01 2.I10 CD1 = 13.974(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.4461e-01 2.I10 H = 8.178(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.8076e-01 2.I10 HA = 3.750(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.4257e-01 2.I10 HB = 2.153(D), Expected = 1.78, Std = 0.2900, ChiSquare = 1.9837e-01 2.I10 HG12 = 1.411(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.4329e-01 2.I10 HG13 = 1.999(D), Expected = 1.19, Std = 0.4100, ChiSquare = 4.8476e-02 2.I10 HG21 = 1.100(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2162e-01 2.I10 HG22 = 1.100(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2162e-01 2.I10 HG23 = 1.100(D), Expected = 0.77, Std = 0.2700, ChiSquare = 2.2162e-01 2.I10 HD11 = 1.049(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.0323e-01 2.I10 HD12 = 1.049(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.0323e-01 2.I10 HD13 = 1.049(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.0323e-01 2.I10 N = 119.026(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.6957e-01 2.R11 C = 178.395(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.2816e-01 2.R11 CA = 60.646(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.3362e-02 2.R11 CB = 30.455(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9350e-01 2.R11 H = 8.424(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.6293e-01 2.R11 HA = 3.884(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.6581e-01 2.R11 HB2 = 2.057(D), Expected = 1.79, Std = 0.2700, ChiSquare = 3.2272e-01 2.R11 HB3 = 2.057(D), Expected = 1.76, Std = 0.2800, ChiSquare = 2.8882e-01 2.R11 N = 119.928(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.1269e-01 2.K12 C = 178.977(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.4261e-01 2.K12 CA = 60.331(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.2434e-01 2.K12 CB = 32.546(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.9097e-01 2.K12 CG = 25.439(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.2708e-01 2.K12 CD = 29.688(D), Expected = 28.96, Std = 1.0800, ChiSquare = 5.0026e-01 2.K12 CE = 42.155(D), Expected = 41.89, Std = 0.8200, ChiSquare = 7.4657e-01 2.K12 H = 8.064(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.3367e-01 2.K12 HA = 3.947(D), Expected = 4.27, Std = 0.4400, ChiSquare = 4.6289e-01 2.K12 HB2 = 2.020(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.3706e-01 2.K12 HB3 = 2.020(D), Expected = 1.74, Std = 0.2700, ChiSquare = 2.9972e-01 2.K12 HG2 = 1.717(D), Expected = 1.37, Std = 0.2600, ChiSquare = 1.8200e-01 2.K12 HG3 = 1.412(D), Expected = 1.35, Std = 0.2800, ChiSquare = 8.2476e-01 2.K12 HD2 = 1.756(D), Expected = 1.61, Std = 0.2200, ChiSquare = 5.0692e-01 2.K12 HD3 = 1.756(D), Expected = 1.60, Std = 0.2200, ChiSquare = 4.7827e-01 2.K12 HE2 = 3.003(D), Expected = 2.92, Std = 0.1900, ChiSquare = 6.6223e-01 2.K12 HE3 = 3.003(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.4193e-01 2.K12 N = 118.730(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.3830e-01 2.I13 C = 179.250(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.6589e-02 2.I13 CA = 65.379(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.5962e-01 2.I13 CB = 38.728(D), Expected = 38.63, Std = 2.0200, ChiSquare = 9.6131e-01 2.I13 CG1 = 29.629(D), Expected = 27.71, Std = 1.6800, ChiSquare = 2.5335e-01 2.I13 CG2 = 17.514(D), Expected = 17.53, Std = 1.3600, ChiSquare = 9.9061e-01 2.I13 CD1 = 14.308(D), Expected = 13.43, Std = 1.6700, ChiSquare = 5.9906e-01 2.I13 H = 8.195(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.0052e-01 2.I13 HA = 3.774(D), Expected = 4.18, Std = 0.5600, ChiSquare = 4.6845e-01 2.I13 HB = 1.970(D), Expected = 1.78, Std = 0.2900, ChiSquare = 5.1236e-01 2.I13 HG12 = 1.166(D), Expected = 1.28, Std = 0.4000, ChiSquare = 7.7564e-01 2.I13 HG13 = 1.916(D), Expected = 1.19, Std = 0.4100, ChiSquare = 7.6605e-02 2.I13 HG21 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 2.I13 HG22 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 2.I13 HG23 = 0.948(D), Expected = 0.77, Std = 0.2700, ChiSquare = 5.0973e-01 2.I13 HD11 = 0.993(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.8045e-01 2.I13 HD12 = 0.993(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.8045e-01 2.I13 HD13 = 0.993(D), Expected = 0.68, Std = 0.2900, ChiSquare = 2.8045e-01 2.I13 N = 121.422(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.9292e-01 2.L14 C = 179.039(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.0074e-01 2.L14 CA = 58.419(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.8882e-01 2.L14 CB = 41.502(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6735e-01 2.L14 CG = 27.043(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.1104e-01 2.L14 CD1 = 26.393(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.9271e-01 2.L14 CD2 = 22.108(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.5331e-01 2.L14 H = 8.483(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.9711e-01 2.L14 HA = 4.001(D), Expected = 4.32, Std = 0.4700, ChiSquare = 4.9731e-01 2.L14 HB2 = 2.025(D), Expected = 1.61, Std = 0.3400, ChiSquare = 2.2224e-01 2.L14 HB3 = 1.464(D), Expected = 1.52, Std = 0.3600, ChiSquare = 8.7638e-01 2.L14 HG = 1.962(D), Expected = 1.51, Std = 0.3300, ChiSquare = 1.7078e-01 2.L14 HD11 = 0.955(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.6408e-01 2.L14 HD12 = 0.955(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.6408e-01 2.L14 HD13 = 0.955(D), Expected = 0.75, Std = 0.2800, ChiSquare = 4.6408e-01 2.L14 HD21 = 0.918(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.1681e-01 2.L14 HD22 = 0.918(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.1681e-01 2.L14 HD23 = 0.918(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.1681e-01 2.L14 N = 119.761(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.9044e-01 2.R15 C = 179.026(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.9751e-01 2.R15 CA = 60.465(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.0969e-01 2.R15 H = 8.410(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.8048e-01 2.R15 HA = 3.873(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.5327e-01 2.R15 N = 119.267(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.7699e-01 2.N16 C = 178.108(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.1286e-01 2.N16 CA = 56.344(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.3583e-01 2.N16 CB = 38.320(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.2670e-01 2.N16 H = 8.487(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.1550e-01 2.N16 HA = 4.511(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.5873e-01 2.N16 HB2 = 3.007(D), Expected = 2.81, Std = 0.3100, ChiSquare = 5.2511e-01 2.N16 HB3 = 2.908(D), Expected = 2.75, Std = 0.3300, ChiSquare = 6.3209e-01 2.N16 HD21 = 7.645(D), Expected = 7.35, Std = 0.4800, ChiSquare = 5.3883e-01 2.N16 HD22 = 7.005(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.8292e-01 2.N16 N = 119.292(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.2843e-01 2.N16 ND2 = 111.967(D), Expected = 112.75, Std = 2.2300, ChiSquare = 7.2550e-01 2.N17 C = 178.062(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.1881e-01 2.N17 CA = 56.309(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.4079e-01 2.N17 CB = 38.099(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.2656e-01 2.N17 H = 8.768(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.9691e-01 2.N17 HA = 4.493(D), Expected = 4.67, Std = 0.3600, ChiSquare = 6.2295e-01 2.N17 HB2 = 2.832(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.4342e-01 2.N17 HB3 = 2.932(D), Expected = 2.75, Std = 0.3300, ChiSquare = 5.8128e-01 2.N17 HD21 = 7.118(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.2886e-01 2.N17 HD22 = 7.094(D), Expected = 7.14, Std = 0.4900, ChiSquare = 9.2521e-01 2.N17 N = 120.334(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.2755e-01 2.N17 ND2 = 109.359(D), Expected = 112.75, Std = 2.2300, ChiSquare = 1.2835e-01 2.L18 C = 178.147(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.5899e-01 2.L18 CA = 58.206(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2472e-01 2.L18 CB = 41.568(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.9308e-01 2.L18 CG = 27.508(D), Expected = 26.78, Std = 1.1000, ChiSquare = 5.0809e-01 2.L18 CD1 = 22.794(D), Expected = 24.72, Std = 1.5900, ChiSquare = 2.2577e-01 2.L18 CD2 = 25.948(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.6422e-01 2.L18 H = 8.492(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8689e-01 2.L18 HA = 4.299(D), Expected = 4.32, Std = 0.4700, ChiSquare = 9.6436e-01 2.L18 HB2 = 1.559(D), Expected = 1.61, Std = 0.3400, ChiSquare = 8.8076e-01 2.L18 HB3 = 2.087(D), Expected = 1.52, Std = 0.3600, ChiSquare = 1.1526e-01 2.L18 HG = 1.441(D), Expected = 1.51, Std = 0.3300, ChiSquare = 8.3438e-01 2.L18 HD11 = 0.989(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.9334e-01 2.L18 HD12 = 0.989(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.9334e-01 2.L18 HD13 = 0.989(D), Expected = 0.75, Std = 0.2800, ChiSquare = 3.9334e-01 2.L18 HD21 = 0.881(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0258e-01 2.L18 HD22 = 0.881(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0258e-01 2.L18 HD23 = 0.881(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0258e-01 2.L18 N = 123.705(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.3616e-01 2.Q19 C = 178.823(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.9750e-01 2.Q19 CA = 59.456(D), Expected = 56.57, Std = 2.1400, ChiSquare = 1.7747e-01 2.Q19 CB = 28.007(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.1569e-01 2.Q19 CG = 33.916(D), Expected = 33.76, Std = 1.1100, ChiSquare = 8.8823e-01 2.Q19 H = 8.133(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.8277e-01 2.Q19 HA = 4.066(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.4291e-01 2.Q19 HB2 = 2.266(D), Expected = 2.05, Std = 0.2500, ChiSquare = 3.8759e-01 2.Q19 HB3 = 2.266(D), Expected = 2.02, Std = 0.2800, ChiSquare = 3.7963e-01 2.Q19 HG2 = 2.535(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.2586e-01 2.Q19 HG3 = 2.429(D), Expected = 2.29, Std = 0.2900, ChiSquare = 6.3172e-01 2.Q19 HE21 = 7.397(D), Expected = 7.24, Std = 0.4500, ChiSquare = 7.2717e-01 2.Q19 HE22 = 6.828(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.6257e-01 2.Q19 N = 118.963(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.9679e-01 2.Q19 NE2 = 111.344(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.5975e-01 2.K20 C = 179.720(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.2356e-01 2.K20 CA = 59.717(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.0849e-01 2.K20 CB = 32.094(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.9579e-01 2.K20 CG = 25.267(D), Expected = 24.89, Std = 1.1300, ChiSquare = 7.3866e-01 2.K20 CD = 29.238(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.9686e-01 2.K20 CE = 42.020(D), Expected = 41.89, Std = 0.8200, ChiSquare = 8.7403e-01 2.K20 H = 8.044(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0775e-01 2.K20 HA = 4.087(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.7748e-01 2.K20 HB2 = 2.018(D), Expected = 1.78, Std = 0.2500, ChiSquare = 3.4110e-01 2.K20 HB3 = 1.975(D), Expected = 1.74, Std = 0.2700, ChiSquare = 3.8410e-01 2.K20 HG2 = 1.670(D), Expected = 1.37, Std = 0.2600, ChiSquare = 2.4856e-01 2.K20 HG3 = 1.504(D), Expected = 1.35, Std = 0.2800, ChiSquare = 5.8232e-01 2.K20 HD2 = 1.719(D), Expected = 1.61, Std = 0.2200, ChiSquare = 6.2028e-01 2.K20 HD3 = 1.719(D), Expected = 1.60, Std = 0.2200, ChiSquare = 5.8857e-01 2.K20 HE2 = 2.993(D), Expected = 2.92, Std = 0.1900, ChiSquare = 7.0082e-01 2.K20 HE3 = 2.993(D), Expected = 2.91, Std = 0.2000, ChiSquare = 6.7814e-01 2.K20 N = 120.165(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.1440e-01 2.T21 C = 175.965(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.1814e-01 2.T21 CA = 68.133(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.2430e-02 2.T21 CB = 69.613(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.4278e-01 2.T21 CG2 = 22.411(D), Expected = 21.55, Std = 1.1100, ChiSquare = 4.3794e-01 2.T21 H = 8.251(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.8584e-01 2.T21 HA = 3.996(D), Expected = 4.46, Std = 0.4800, ChiSquare = 3.3371e-01 2.T21 HB = 4.352(D), Expected = 4.17, Std = 0.3300, ChiSquare = 5.8128e-01 2.T21 HG21 = 1.502(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.1551e-01 2.T21 HG22 = 1.502(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.1551e-01 2.T21 HG23 = 1.502(D), Expected = 1.14, Std = 0.2300, ChiSquare = 1.1551e-01 2.T21 N = 120.160(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.1833e-01 2.R22 C = 178.981(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.0533e-01 2.R22 CA = 60.899(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.3866e-02 2.R22 CB = 30.056(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.2490e-01 2.R22 H = 8.638(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.1411e-01 2.R22 HA = 3.905(D), Expected = 4.30, Std = 0.4600, ChiSquare = 3.9051e-01 2.R22 HB2 = 2.000(D), Expected = 1.79, Std = 0.2700, ChiSquare = 4.3670e-01 2.R22 HB3 = 1.887(D), Expected = 1.76, Std = 0.2800, ChiSquare = 6.5014e-01 2.R22 N = 120.953(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.6684e-01 2.Q23 C = 178.385(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.8728e-01 2.Q23 CA = 58.710(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.1731e-01 2.Q23 CB = 28.361(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.4875e-01 2.Q23 CG = 33.712(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.6551e-01 2.Q23 H = 7.973(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.7548e-01 2.Q23 HA = 4.071(D), Expected = 4.27, Std = 0.4400, ChiSquare = 6.5107e-01 2.Q23 HB2 = 2.224(D), Expected = 2.05, Std = 0.2500, ChiSquare = 4.8643e-01 2.Q23 HB3 = 2.188(D), Expected = 2.02, Std = 0.2800, ChiSquare = 5.4851e-01 2.Q23 HG2 = 2.521(D), Expected = 2.32, Std = 0.2700, ChiSquare = 4.5661e-01 2.Q23 HG3 = 2.521(D), Expected = 2.29, Std = 0.2900, ChiSquare = 4.2571e-01 2.Q23 HE21 = 7.417(D), Expected = 7.24, Std = 0.4500, ChiSquare = 6.9407e-01 2.Q23 HE22 = 6.829(D), Expected = 7.02, Std = 0.4400, ChiSquare = 6.6422e-01 2.Q23 N = 118.169(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.3261e-01 2.Q23 NE2 = 111.098(D), Expected = 111.87, Std = 1.7200, ChiSquare = 6.5355e-01 2.R24 C = 178.824(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.3438e-01 2.R24 CA = 59.344(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.6516e-01 2.R24 CB = 30.338(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.4319e-01 2.R24 H = 7.950(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.3449e-01 2.R24 N = 120.771(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.9371e-01 2.L25 C = 178.882(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.3930e-01 2.L25 CA = 56.989(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.2040e-01 2.L25 CB = 41.723(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5486e-01 2.L25 CG = 27.209(D), Expected = 26.78, Std = 1.1000, ChiSquare = 6.9654e-01 2.L25 CD1 = 25.939(D), Expected = 24.72, Std = 1.5900, ChiSquare = 4.4328e-01 2.L25 CD2 = 22.925(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.0812e-01 2.L25 H = 8.402(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.9131e-01 2.L25 HA = 4.137(D), Expected = 4.32, Std = 0.4700, ChiSquare = 6.9701e-01 2.L25 HB2 = 1.857(D), Expected = 1.61, Std = 0.3400, ChiSquare = 4.6755e-01 2.L25 HB3 = 1.564(D), Expected = 1.52, Std = 0.3600, ChiSquare = 9.0272e-01 2.L25 HG = 1.864(D), Expected = 1.51, Std = 0.3300, ChiSquare = 2.8339e-01 2.L25 HD11 = 0.829(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7783e-01 2.L25 HD12 = 0.829(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7783e-01 2.L25 HD13 = 0.829(D), Expected = 0.75, Std = 0.2800, ChiSquare = 7.7783e-01 2.L25 HD21 = 0.832(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.2504e-01 2.L25 HD22 = 0.832(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.2504e-01 2.L25 HD23 = 0.832(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.2504e-01 2.L25 N = 119.102(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.7946e-01 2.R26 C = 176.899(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.0964e-01 2.R26 CA = 57.721(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.8057e-01 2.R26 CB = 30.125(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.5336e-01 2.R26 CG = 27.400(D), Expected = 27.21, Std = 1.2000, ChiSquare = 8.7419e-01 2.R26 CD = 43.730(D), Expected = 43.16, Std = 0.8800, ChiSquare = 5.1716e-01 2.R26 H = 7.709(D), Expected = 8.24, Std = 0.6100, ChiSquare = 3.8403e-01 2.R26 HA = 4.226(D), Expected = 4.30, Std = 0.4600, ChiSquare = 8.7220e-01 2.R26 HB2 = 1.914(D), Expected = 1.79, Std = 0.2700, ChiSquare = 6.4605e-01 2.R26 HB3 = 1.914(D), Expected = 1.76, Std = 0.2800, ChiSquare = 5.8232e-01 2.R26 HG2 = 1.686(D), Expected = 1.57, Std = 0.2700, ChiSquare = 6.6746e-01 2.R26 HG3 = 1.686(D), Expected = 1.54, Std = 0.2900, ChiSquare = 6.1465e-01 2.R26 HD2 = 3.212(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.0147e-01 2.R26 HD3 = 3.212(D), Expected = 3.10, Std = 0.2600, ChiSquare = 6.6664e-01 2.R26 N = 118.421(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.1798e-01 2.S27 CA = 59.718(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.2972e-01 2.S27 CB = 63.678(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3430e-01 2.S27 H = 7.755(D), Expected = 8.28, Std = 0.5900, ChiSquare = 3.7356e-01 2.S27 HA = 4.377(D), Expected = 4.48, Std = 0.4000, ChiSquare = 7.9679e-01 2.S27 HB2 = 3.925(D), Expected = 3.88, Std = 0.2500, ChiSquare = 8.5715e-01 2.S27 HB3 = 3.886(D), Expected = 3.85, Std = 0.2700, ChiSquare = 8.9393e-01 2.S27 N = 114.688(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.5107e-01 2.Y28 CA = 57.989(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.5520e-01 2.Y28 CB = 38.359(D), Expected = 39.32, Std = 2.1600, ChiSquare = 6.5639e-01 2.Y28 CD1 = 133.180(D), Expected = 132.77, Std = 1.1700, ChiSquare = 7.2602e-01 2.Y28 CD2 = 133.180(D), Expected = 132.73, Std = 1.3000, ChiSquare = 7.2923e-01 2.Y28 CE1 = 118.139(D), Expected = 117.93, Std = 1.1900, ChiSquare = 8.6058e-01 2.Y28 CE2 = 118.139(D), Expected = 117.90, Std = 1.1800, ChiSquare = 8.3949e-01 2.Y28 H = 7.819(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.9252e-01 2.Y28 HA = 4.586(D), Expected = 4.63, Std = 0.5600, ChiSquare = 9.3737e-01 2.Y28 HB2 = 3.132(D), Expected = 2.91, Std = 0.3700, ChiSquare = 5.4851e-01 2.Y28 HB3 = 3.025(D), Expected = 2.84, Std = 0.3900, ChiSquare = 6.3524e-01 2.Y28 HD1 = 7.128(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.0925e-01 2.Y28 HD2 = 7.128(D), Expected = 6.93, Std = 0.3000, ChiSquare = 5.0925e-01 2.Y28 HE1 = 6.817(D), Expected = 6.70, Std = 0.2300, ChiSquare = 6.1097e-01 2.Y28 HE2 = 6.817(D), Expected = 6.71, Std = 0.2300, ChiSquare = 6.4178e-01 2.Y28 N = 121.202(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.7101e-01 2.N29 CA = 53.401(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.4106e-01 2.N29 CB = 38.867(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.1659e-01 2.N29 HA = 4.677(D), Expected = 4.67, Std = 0.3600, ChiSquare = 9.8449e-01 2.N29 HB2 = 2.846(D), Expected = 2.81, Std = 0.3100, ChiSquare = 9.0755e-01 2.N29 HB3 = 2.733(D), Expected = 2.75, Std = 0.3300, ChiSquare = 9.5892e-01 2.N29 HD21 = 7.525(D), Expected = 7.35, Std = 0.4800, ChiSquare = 7.1542e-01 2.N29 HD22 = 6.900(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.2428e-01 2.N29 ND2 = 112.366(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.6328e-01 2.R30 CA = 56.629(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.5133e-01 2.R30 CB = 30.563(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.4032e-01 2.R30 CG = 27.072(D), Expected = 27.21, Std = 1.2000, ChiSquare = 9.0845e-01 2.R30 CD = 43.478(D), Expected = 43.16, Std = 0.8800, ChiSquare = 7.1783e-01 2.R30 HA = 4.265(D), Expected = 4.30, Std = 0.4600, ChiSquare = 9.3935e-01 2.R30 HB2 = 1.830(D), Expected = 1.79, Std = 0.2700, ChiSquare = 8.8223e-01 2.R30 HB3 = 1.741(D), Expected = 1.76, Std = 0.2800, ChiSquare = 9.4590e-01 2.R30 HG2 = 1.560(D), Expected = 1.57, Std = 0.2700, ChiSquare = 9.7046e-01 2.R30 HG3 = 1.560(D), Expected = 1.54, Std = 0.2900, ChiSquare = 9.4502e-01 2.R30 HD2 = 3.187(D), Expected = 3.12, Std = 0.2400, ChiSquare = 7.8012e-01 2.R30 HD3 = 3.187(D), Expected = 3.10, Std = 0.2600, ChiSquare = 7.3792e-01 2.H31 CA = 56.637(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.5961e-01 2.H31 CB = 30.923(D), Expected = 30.24, Std = 2.0700, ChiSquare = 7.4144e-01 2.H31 CD2 = 120.069(D), Expected = 120.49, Std = 3.4200, ChiSquare = 9.0203e-01 2.H31 CE1 = 138.627(D), Expected = 137.71, Std = 2.1200, ChiSquare = 6.6534e-01 2.H31 HA = 4.677(D), Expected = 4.61, Std = 0.4300, ChiSquare = 8.7618e-01 2.H31 HB2 = 3.168(D), Expected = 3.10, Std = 0.3600, ChiSquare = 8.5018e-01 2.H31 HB3 = 3.110(D), Expected = 3.04, Std = 0.3800, ChiSquare = 8.5385e-01 2.H31 HD2 = 7.033(D), Expected = 7.00, Std = 0.4300, ChiSquare = 9.3883e-01 2.H31 HE1 = 7.814(D), Expected = 7.95, Std = 0.4800, ChiSquare = 7.7692e-01 2.T32 CA = 61.967(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.2218e-01 2.T32 CB = 69.833(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.4962e-01 2.T32 CG2 = 21.603(D), Expected = 21.55, Std = 1.1100, ChiSquare = 9.6192e-01 2.T32 H = 7.894(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.7680e-01 2.T32 HA = 4.309(D), Expected = 4.46, Std = 0.4800, ChiSquare = 7.5308e-01 2.T32 HB = 4.179(D), Expected = 4.17, Std = 0.3300, ChiSquare = 9.7824e-01 2.T32 HG21 = 1.155(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 2.T32 HG22 = 1.155(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 2.T32 HG23 = 1.155(D), Expected = 1.14, Std = 0.2300, ChiSquare = 9.4800e-01 2.T32 N = 114.988(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.2753e-01 2.L33 C = 176.899(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.6334e-01 2.L33 CA = 55.354(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.0062e-01 2.L33 CB = 42.439(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.4529e-01 2.L33 CG = 26.996(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.4433e-01 2.L33 CD1 = 24.922(D), Expected = 24.72, Std = 1.5900, ChiSquare = 8.9891e-01 2.L33 CD2 = 23.733(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.5208e-01 2.L33 H = 8.170(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2645e-01 2.L33 HA = 4.392(D), Expected = 4.32, Std = 0.4700, ChiSquare = 8.7825e-01 2.L33 HB2 = 1.632(D), Expected = 1.61, Std = 0.3400, ChiSquare = 9.4841e-01 2.L33 HB3 = 1.625(D), Expected = 1.52, Std = 0.3600, ChiSquare = 7.7054e-01 2.L33 HG = 1.622(D), Expected = 1.51, Std = 0.3300, ChiSquare = 7.3431e-01 2.L33 HD11 = 0.930(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2032e-01 2.L33 HD12 = 0.930(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2032e-01 2.L33 HD13 = 0.930(D), Expected = 0.75, Std = 0.2800, ChiSquare = 5.2032e-01 2.L33 HD21 = 0.880(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0499e-01 2.L33 HD22 = 0.880(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0499e-01 2.L33 HD23 = 0.880(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.0499e-01 2.L33 N = 124.685(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.6885e-01 2.V34 C = 175.388(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.0282e-01 2.V34 CA = 62.115(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9568e-01 2.V34 CB = 32.963(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.9643e-01 2.V34 CG1 = 20.534(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.8209e-01 2.V34 CG2 = 21.311(D), Expected = 21.26, Std = 1.5600, ChiSquare = 9.7392e-01 2.V34 H = 8.011(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.7710e-01 2.V34 HA = 4.131(D), Expected = 4.19, Std = 0.5800, ChiSquare = 9.1898e-01 2.V34 HB = 2.073(D), Expected = 1.98, Std = 0.3200, ChiSquare = 7.7134e-01 2.V34 HG11 = 0.936(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8350e-01 2.V34 HG12 = 0.936(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8350e-01 2.V34 HG13 = 0.936(D), Expected = 0.83, Std = 0.2600, ChiSquare = 6.8350e-01 2.V34 HG21 = 0.947(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.9958e-01 2.V34 HG22 = 0.947(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.9958e-01 2.V34 HG23 = 0.947(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.9958e-01 2.V34 N = 121.235(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.8331e-01 2.A35 C = 176.207(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.7170e-01 2.A35 CA = 52.238(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.4871e-01 2.A35 CB = 19.707(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.0330e-01 2.A35 H = 8.284(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.8866e-01 2.A35 HA = 4.400(D), Expected = 4.26, Std = 0.4400, ChiSquare = 7.5035e-01 2.A35 HB1 = 1.389(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8076e-01 2.A35 HB2 = 1.389(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8076e-01 2.A35 HB3 = 1.389(D), Expected = 1.35, Std = 0.2600, ChiSquare = 8.8076e-01 2.A35 N = 128.799(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.1568e-01 2.D36 C = 180.910(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.9621e-03 2.D36 CA = 55.920(D), Expected = 54.69, Std = 2.0300, ChiSquare = 5.4457e-01 2.D36 CB = 42.458(D), Expected = 40.88, Std = 1.6200, ChiSquare = 3.3002e-01 2.D36 H = 7.843(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.2072e-01 2.D36 HA = 4.378(D), Expected = 4.59, Std = 0.3200, ChiSquare = 5.0765e-01 2.D36 HB2 = 2.649(D), Expected = 2.72, Std = 0.2600, ChiSquare = 7.8479e-01 2.D36 HB3 = 2.574(D), Expected = 2.66, Std = 0.2800, ChiSquare = 7.5873e-01 2.D36 N = 125.946(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.7006e-01