Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.885 CA :: 58.789 CB :: 63.869 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.256 HA :: 4.466 HB2 :: 3.877 HB3 :: 3.877 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.628 Ave N Shift Values>> N :: 116.28(3.52) 1.M6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.35 A 0.14 C Shift Assignments>> C :: 177.382 CA :: 55.463 CB :: 32.276 CG :: 32.287 CE :: 17.085 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 :: 8.345 HA :: 4.584 HB2 :: 2.054 HB3 :: 2.220 HG2 :: 2.549 HG3 :: 2.648 HE1 :: 2.063 HE2 :: 2.063 HE3 :: 2.063 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 :: 121.640 Ave N Shift Values>> N :: 120.09(3.57) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 M 0.26 C 0.03 I 0.01 L 0.01 HN Overlap>> 1.H32 1.H32 C Shift Assignments>> C :: 178.993 CA :: 54.459 CB :: 19.153 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.411 HA :: 4.102 HB1 :: 1.272 HB2 :: 1.272 HB3 :: 1.272 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.025 Ave N Shift Values>> N :: 123.23(3.54) 1.F8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.64 C 0.35 C Shift Assignments>> C :: 176.988 CA :: 60.086 CB :: 38.765 CD1 :: 131.440 CE1 :: 130.347 CZ :: 128.250 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 :: 8.601 HA :: 4.359 HB2 :: 2.999 HB3 :: 3.269 HD1 :: 6.951 HD2 :: 6.951 HE1 :: 6.735 HE2 :: 6.735 HZ :: 6.956 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 :: 115.656 Ave N Shift Values>> N :: 120.45(4.18) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.37 C 0.03 I 0.02 C Shift Assignments>> C :: 178.270 CA :: 54.798 CB :: 18.800 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.839 HA :: 4.481 HB1 :: 1.593 HB2 :: 1.593 HB3 :: 1.593 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.211 Ave N Shift Values>> N :: 123.23(3.54) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.327 CA :: 59.564 CB :: 63.530 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.171 HA :: 4.513 HB2 :: 3.988 HB3 :: 4.043 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 110.314 Ave N Shift Values>> N :: 116.28(3.52) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 174.605 CA :: 63.560 CB :: 34.974 CG1 :: 21.211 CG2 :: 21.242 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 :: 7.882 HA :: 4.288 HB :: 2.199 HG11 :: 0.987 HG12 :: 0.987 HG13 :: 0.987 HG21 :: 1.090 HG22 :: 1.090 HG23 :: 1.090 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 :: 119.433 Ave N Shift Values>> N :: 121.14(4.54) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.39 A 0.24 L 0.19 C 0.12 R 0.04 C Shift Assignments>> C :: 176.321 CA :: 52.631 CB :: 44.465 CG :: 27.202 CD1 :: 26.667 CD2 :: 21.783 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 :: 8.053 HA :: 4.910 HB2 :: 1.642 HB3 :: 1.642 HG :: 1.846 HD11 :: 0.875 HD12 :: 0.875 HD13 :: 0.875 HD21 :: 0.966 HD22 :: 0.966 HD23 :: 0.966 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.707 Ave N Shift Values>> N :: 121.86(3.9) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.34 R 0.18 G 0.01 C Shift Assignments>> C :: 178.074 CA :: 55.687 CB :: 33.177 CG :: 25.353 CD :: 29.151 CE :: 42.352 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 :: 9.217 HA :: 4.497 HB2 :: 1.801 HB3 :: 2.011 HG2 :: 1.518 HG3 :: 1.634 HD2 :: 1.727 HD3 :: 1.727 HE2 :: 3.054 HE3 :: 3.054 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 :: 121.662 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 K 0.22 L 0.14 C 0.12 D 0.07 I 0.07 R 0.02 C Shift Assignments>> C :: 178.571 CA :: 58.218 CB :: 41.237 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 :: 8.954 HA :: 4.360 HB2 :: 2.719 HB3 :: 2.792 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 :: 126.511 Ave N Shift Values>> N :: 120.65(3.86) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 A 0.42 C 0.04 I 0.04 V 0.01 C Shift Assignments>> C :: 180.828 CA :: 55.408 CB :: 18.691 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.095 HA :: 4.134 HB1 :: 1.472 HB2 :: 1.472 HB3 :: 1.472 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.886 Ave N Shift Values>> N :: 123.23(3.54) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 I 0.4 E 0.16 K 0.01 C Shift Assignments>> C :: 177.929 CA :: 59.060 CB :: 28.297 CG :: 37.772 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 :: 7.098 HA :: 4.115 HB2 :: 2.152 HB3 :: 2.391 HG2 :: 2.322 HG3 :: 2.322 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 :: 117.797 Ave N Shift Values>> N :: 120.67(3.48) 1.V17 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 :: 177.751 CA :: 67.819 CB :: 31.925 CG1 :: 24.903 CG2 :: 22.770 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 :: 8.078 HA :: 3.226 HB :: 2.303 HG11 :: 1.153 HG12 :: 1.153 HG13 :: 1.153 HG21 :: 1.101 HG22 :: 1.101 HG23 :: 1.101 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 :: 121.035 Ave N Shift Values>> N :: 121.14(4.54) 1.T18 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 :: 175.866 CA :: 67.329 CB :: 68.643 CG2 :: 21.803 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 :: 8.600 HA :: 3.776 HB :: 4.162 HG21 :: 1.233 HG22 :: 1.233 HG23 :: 1.233 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.377 Ave N Shift Values>> N :: 115.42(4.75) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.34 I 0.04 C 0.02 C Shift Assignments>> C :: 180.951 CA :: 55.243 CB :: 17.877 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.500 HA :: 4.161 HB1 :: 1.480 HB2 :: 1.480 HB3 :: 1.480 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.321 Ave N Shift Values>> N :: 123.23(3.54) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.38 C 0.02 I 0.01 HN Overlap>> 1.F91 1.F91 C Shift Assignments>> C :: 180.553 CA :: 54.567 CB :: 18.558 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.021 HA :: 3.714 HB1 :: 0.675 HB2 :: 0.675 HB3 :: 0.675 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.566 Ave N Shift Values>> N :: 123.23(3.54) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 L 0.21 R 0.19 K 0.07 C Shift Assignments>> C :: 180.546 CA :: 57.677 CB :: 41.726 CG :: 27.634 CD1 :: 27.997 CD2 :: 24.563 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.404 HA :: 4.192 HB2 :: 1.549 HB3 :: 2.052 HG :: 1.845 HD11 :: 0.951 HD12 :: 0.951 HD13 :: 0.951 HD21 :: 1.033 HD22 :: 1.033 HD23 :: 1.033 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 :: 119.763 Ave N Shift Values>> N :: 121.86(3.9) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.36 L 0.15 C 0.15 D 0.14 I 0.07 K 0.07 N 0.02 C Shift Assignments>> C :: 179.163 CA :: 57.499 CB :: 40.419 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 :: 8.739 HA :: 4.449 HB2 :: 2.647 HB3 :: 2.780 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 :: 121.852 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 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.471 CA :: 46.092 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.751 HA2 :: 4.167 HA3 :: 3.886 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.984 Ave N Shift Values>> N :: 109.67(3.87) 1.C24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 R 0.16 K 0.14 C 0.13 H 0.13 L 0.12 E 0.08 M 0.02 I 0.01 C Shift Assignments>> C :: 174.682 CA :: 55.433 CB :: 28.087 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.616 HA :: 5.709 HB2 :: 2.966 HB3 :: 3.235 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 113.469 Ave N Shift Values>> N :: 120.17(4.64) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.45 R 0.04 C Shift Assignments>> C :: 177.089 CA :: 59.764 CB :: 33.020 CG :: 24.574 CD :: 29.567 CE :: 42.088 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 :: 7.254 HA :: 4.163 HB2 :: 1.908 HB3 :: 2.005 HG2 :: 1.590 HG3 :: 1.590 HD2 :: 1.795 HD3 :: 1.795 HE2 :: 3.053 HE3 :: 3.053 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 :: 123.557 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 M 0.06 C 0.01 C Shift Assignments>> C :: 178.768 CA :: 51.523 CB :: 19.102 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.121 HA :: 4.388 HB1 :: 1.371 HB2 :: 1.371 HB3 :: 1.371 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.845 Ave N Shift Values>> N :: 123.23(3.54) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.45 C 0.01 I 0.01 C Shift Assignments>> C :: 178.480 CA :: 54.269 CB :: 17.860 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.994 HA :: 4.042 HB1 :: 1.468 HB2 :: 1.468 HB3 :: 1.468 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.425 Ave N Shift Values>> N :: 123.23(3.54) 1.G28 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 :: 175.272 CA :: 46.191 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.291 HA2 :: 4.335 HA3 :: 3.670 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.805 Ave N Shift Values>> N :: 109.67(3.87) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.476 CA :: 59.312 CB :: 65.163 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.774 HA :: 4.437 HB2 :: 3.689 HB3 :: 4.183 HG :: 6.103 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 :: 113.187 Ave N Shift Values>> N :: 116.28(3.52) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.71 C 0.28 C Shift Assignments>> C :: 173.656 CA :: 61.008 CB :: 39.980 CD1 :: 131.848 CE1 :: 130.657 CZ :: 127.993 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.137 HA :: 4.079 HB2 :: 2.818 HB3 :: 2.896 HD1 :: 7.245 HD2 :: 7.245 HE1 :: 6.155 HE2 :: 6.155 HZ :: 5.853 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 :: 124.592 Ave N Shift Values>> N :: 120.45(4.18) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 R 0.19 D 0.19 G 0.15 C 0.04 K 0.02 F 0.02 N 0.02 C Shift Assignments>> C :: 176.226 CA :: 52.438 CB :: 43.358 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 :: 6.876 HA :: 4.379 HB2 :: 2.404 HB3 :: 2.404 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 127.153 Ave N Shift Values>> N :: 120.65(3.86) 1.H32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.63 H 0.36 HN Overlap>> 1.A7 1.A7 C Shift Assignments>> C :: 174.710 CA :: 59.897 CB :: 28.904 CE1 :: 138.790 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 :: 8.406 HA :: 3.021(S) HB2 :: 1.906(S) HB3 :: 2.207 HE1 :: 7.640 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 :: 125.025 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.42 R 0.1 C Shift Assignments>> C :: 180.020 CA :: 59.282 CB :: 31.324 CG :: 24.783 CD :: 28.912 CE :: 41.797 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 :: 6.752 HA :: 3.840 HB2 :: 1.573 HB3 :: 1.573 HG2 :: 0.967 HG3 :: 1.130 HD2 :: 1.615 HD3 :: 1.658 HE2 :: 3.010 HE3 :: 3.010 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 :: 120.852 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.42 R 0.11 HN Overlap>> 1.K44 1.K44 C Shift Assignments>> C :: 179.085 CA :: 59.092 CB :: 32.773 CG :: 25.438 CD :: 29.506 CE :: 42.012 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 :: 7.255 HA :: 3.875 HB2 :: 1.653 HB3 :: 1.732 HG2 :: 1.249 HG3 :: 1.394 HD2 :: 1.603 HD3 :: 1.657 HE2 :: 2.929 HE3 :: 2.929 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.030 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 178.083 CA :: 62.199 CB :: 40.255 CD1 :: 131.560 CE1 :: 131.928 CZ :: 128.568 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 :: 8.218 HA :: 3.955 HB2 :: 2.499 HB3 :: 2.684 HD1 :: 6.905 HD2 :: 6.905 HE1 :: 6.557 HE2 :: 6.557 HZ :: 5.708 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.553 Ave N Shift Values>> N :: 120.45(4.18) 1.F36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 F 0.47 C Shift Assignments>> C :: 177.897 CA :: 60.033 CB :: 37.526 CD1 :: 131.967 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 :: 8.957 HA :: 4.560 HB2 :: 3.212 HB3 :: 3.305 HD1 :: 7.446 HD2 :: 7.446 HE1 :: 7.448 HE2 :: 7.448 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 117.780 Ave N Shift Values>> N :: 120.45(4.18) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.43 R 0.1 C Shift Assignments>> C :: 179.457 CA :: 58.607 CB :: 32.675 CG :: 24.887 CD :: 29.072 CE :: 42.189 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 :: 7.422 HA :: 4.317 HB2 :: 1.889 HB3 :: 1.889 HG2 :: 1.428 HG3 :: 1.489 HD2 :: 1.673 HD3 :: 1.673 HE2 :: 2.974 HE3 :: 2.974 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 :: 118.375 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 A 0.46 I 0.02 C 0.02 C Shift Assignments>> C :: 178.923 CA :: 54.905 CB :: 18.296 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.298 HA :: 4.038 HB1 :: 1.235 HB2 :: 1.235 HB3 :: 1.235 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.956 Ave N Shift Values>> N :: 123.23(3.54) 1.C39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.22 C 0.19 I 0.13 L 0.11 Q 0.11 H 0.07 E 0.06 K 0.06 C Shift Assignments>> C :: 173.776 CA :: 58.444 CB :: 27.211 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.150 HA :: 4.221 HB2 :: 1.998 HB3 :: 2.689 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 108.149 Ave N Shift Values>> N :: 120.17(4.64) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.08 C 0.03 C Shift Assignments>> C :: 175.504 CA :: 45.653 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.290 HA2 :: 4.395 HA3 :: 3.984 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.148 Ave N Shift Values>> N :: 109.67(3.87) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.4 R 0.06 G 0.06 C Shift Assignments>> C :: 177.101 CA :: 57.492 CB :: 43.242 CG :: 27.862 CD1 :: 24.554 CD2 :: 24.381 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 :: 8.028 HA :: 4.123 HB2 :: 1.538 HB3 :: 1.802 HG :: 1.857 HD11 :: 1.130 HD12 :: 1.130 HD13 :: 1.130 HD21 :: 0.972 HD22 :: 0.972 HD23 :: 0.972 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 :: 122.421 Ave N Shift Values>> N :: 121.86(3.9) 1.S42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.880 CA :: 61.047 CB :: 63.283 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.711 HA :: 4.073 HB2 :: 3.812 HB3 :: 3.859 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 110.822 Ave N Shift Values>> N :: 116.28(3.52) 1.G43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.15 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.935 CA :: 44.944 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.717 HA2 :: 4.253 HA3 :: 3.871 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.755 Ave N Shift Values>> N :: 109.67(3.87) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 K 0.32 C 0.28 G 0.03 HN Overlap>> 1.K34 1.K34 C Shift Assignments>> C :: 176.065 CA :: 54.357 CB :: 32.580 CG :: 25.295 CD :: 27.812 CE :: 42.766 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 :: 7.317 HA :: 4.520 HB2 :: 2.050 HB3 :: 2.106 HG2 :: 1.358 HG3 :: 1.888 HD2 :: 1.734 HD3 :: 1.780 HE2 :: 2.999 HE3 :: 3.086 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.001 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.067 CA :: 57.843 CB :: 65.308 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.780 HA :: 4.554 HB2 :: 4.130 HB3 :: 4.401 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.167 Ave N Shift Values>> N :: 116.28(3.52) 1.T46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.432 CA :: 66.783 CB :: 68.640 CG2 :: 22.248 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 :: 8.762 HA :: 3.883 HB :: 4.181 HG21 :: 1.289 HG22 :: 1.289 HG23 :: 1.289 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 :: 116.462 Ave N Shift Values>> N :: 115.42(4.75) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.36 C 0.15 L 0.14 K 0.11 D 0.1 I 0.08 N 0.01 C Shift Assignments>> C :: 179.027 CA :: 57.923 CB :: 40.688 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 :: 8.480 HA :: 4.399 HB2 :: 2.639 HB3 :: 2.639 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.919 Ave N Shift Values>> N :: 120.65(3.86) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 I 0.23 E 0.22 M 0.01 C Shift Assignments>> C :: 178.982 CA :: 59.529 CB :: 30.184 CG :: 37.739 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 :: 7.736 HA :: 4.101 HB2 :: 2.007 HB3 :: 2.453 HG2 :: 2.348 HG3 :: 2.455 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 :: 120.297 Ave N Shift Values>> N :: 120.67(3.48) 1.V49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 178.265 CA :: 67.781 CB :: 31.579 CG1 :: 21.956 CG2 :: 23.834 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 :: 8.488 HA :: 3.626 HB :: 2.348 HG11 :: 1.029 HG12 :: 1.029 HG13 :: 1.029 HG21 :: 1.002 HG22 :: 1.002 HG23 :: 1.002 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 :: 121.708 Ave N Shift Values>> N :: 121.14(4.54) 1.K50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 K 0.23 R 0.2 G 0.01 C Shift Assignments>> C :: 179.761 CA :: 60.761 CB :: 32.266 CG :: 26.544 CD :: 29.673 CE :: 42.100 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 :: 8.305 HA :: 4.019 HB2 :: 1.923 HB3 :: 2.004 HG2 :: 1.283 HG3 :: 1.759 HD2 :: 1.677 HD3 :: 1.677 HE2 :: 2.844 HE3 :: 2.870 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.347 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.41 R 0.11 C Shift Assignments>> C :: 178.757 CA :: 59.608 CB :: 32.419 CG :: 25.539 CD :: 29.496 CE :: 42.022 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 :: 7.684 HA :: 4.074 HB2 :: 1.884 HB3 :: 2.020 HG2 :: 1.387 HG3 :: 1.647 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.906 HE3 :: 2.906 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 :: 120.646 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.43 C 0.02 I 0.02 C Shift Assignments>> C :: 178.573 CA :: 54.866 CB :: 18.481 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.134 HA :: 4.074 HB1 :: 1.837 HB2 :: 1.837 HB3 :: 1.837 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.751 Ave N Shift Values>> N :: 123.23(3.54) 1.F53 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.7 C 0.29 HN Overlap>> 1.L92 1.L92 C Shift Assignments>> C :: 175.233 CA :: 61.930 CB :: 39.347 CD1 :: 131.583 CE1 :: 130.760 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 :: 8.485 HA :: 3.081 HB2 :: 2.861 HB3 :: 3.181 HD1 :: 6.625 HD2 :: 6.625 HE1 :: 6.866 HE2 :: 6.866 HZ :: 7.064 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 :: 118.556 Ave N Shift Values>> N :: 120.45(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.59 M 0.36 C 0.02 I 0.01 C Shift Assignments>> C :: 178.669 CA :: 54.215 CB :: 18.340 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.403 HA :: 4.011 HB1 :: 1.504 HB2 :: 1.504 HB3 :: 1.504 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 116.992 Ave N Shift Values>> N :: 123.23(3.54) 1.I55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.16 HN Overlap>> 1.L71 1.L71 C Shift Assignments>> C :: 176.334 CA :: 63.895 CB :: 37.952 CG1 :: 28.335 CG2 :: 17.873 CD1 :: 12.620 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 :: 7.106 HA :: 3.423 HB :: 1.555 HG12 :: 0.695 HG13 :: 1.479 HG21 :: 0.459 HG22 :: 0.459 HG23 :: 0.459 HD11 :: 0.032 HD12 :: 0.032 HD13 :: 0.032 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 116.101 Ave N Shift Values>> N :: 121.46(4.28) 1.I56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 177.588 CA :: 62.970 CB :: 37.856 CG1 :: 28.847 CG2 :: 18.448 CD1 :: 14.328 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 :: 7.082 HA :: 3.540 HB :: 1.369 HG12 :: 1.212 HG13 :: 1.754 HG21 :: 0.985 HG22 :: 0.985 HG23 :: 0.985 HD11 :: 1.003 HD12 :: 1.003 HD13 :: 1.003 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 :: 117.356 Ave N Shift Values>> N :: 121.46(4.28) 1.D57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.69 C 0.11 D 0.1 F 0.04 L 0.02 M 0.01 HN Overlap>> 1.A110 1.A110 C Shift Assignments>> C :: 176.903 CA :: 52.058 CB :: 38.159 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 :: 7.657 HA :: 4.483 HB2 :: 1.330(S) HB3 :: 2.405 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 :: 118.185 Ave N Shift Values>> N :: 120.65(3.86) 1.Q58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 Q 0.39 E 0.1 C Shift Assignments>> C :: 177.771 CA :: 59.548 CB :: 29.302 CG :: 34.251 CD :: 179.625 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 :: 7.681 HA :: 3.832 HB2 :: 1.944 HB3 :: 2.204 HG2 :: 2.463 HG3 :: 2.655 HE21 :: 6.551 HE22 :: 7.779 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 :: 126.403 NE2 :: 111.814 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.28 L 0.08 C 0.07 F 0.07 C Shift Assignments>> C :: 176.321 CA :: 52.802 CB :: 39.635 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 :: 8.290 HA :: 4.584 HB2 :: 2.716 HB3 :: 3.082 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 :: 114.571 Ave N Shift Values>> N :: 120.65(3.86) 1.K60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.35 K 0.13 L 0.06 G 0.02 C Shift Assignments>> C :: 176.681 CA :: 56.891 CB :: 28.660 CG :: 24.633 CD :: 28.426 CE :: 42.726 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 :: 7.884 HA :: 3.911 HB2 :: 1.909 HB3 :: 2.039 HG2 :: 1.391 HG3 :: 1.391 HD2 :: 1.639 HD3 :: 1.744 HE2 :: 2.971 HE3 :: 3.023 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.923 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.322 CA :: 59.396 CB :: 64.469 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.867 HA :: 4.342 HB2 :: 4.258 HB3 :: 4.258 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.376 Ave N Shift Values>> N :: 116.28(3.52) 1.G62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 L 0.19 R 0.07 C 0.04 F 0.02 D 0.01 C Shift Assignments>> C :: 171.249 CA :: 44.751 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.452 HA2 :: 4.126 HA3 :: 3.385 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.883 Ave N Shift Values>> N :: 109.67(3.87) 1.F63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 F 0.19 C 0.16 C Shift Assignments>> C :: 173.824 CA :: 56.280 CB :: 44.329 CD1 :: 132.561 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 :: 7.993 HA :: 5.106 HB2 :: 2.494 HB3 :: 2.861 HD1 :: 7.017 HD2 :: 7.017 HE1 :: 7.409 HE2 :: 7.409 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 :: 114.026 Ave N Shift Values>> N :: 120.45(4.18) 1.I64 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 :: 176.471 CA :: 60.061 CB :: 38.006 CG1 :: 26.647 CG2 :: 18.452 CD1 :: 14.320 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 :: 9.987 HA :: 4.806 HB :: 1.701 HG12 :: 0.190 HG13 :: 0.990 HG21 :: 0.737 HG22 :: 0.737 HG23 :: 0.737 HD11 :: 0.193 HD12 :: 0.193 HD13 :: 0.193 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 :: 126.394 Ave N Shift Values>> N :: 121.46(4.28) 1.E65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.36 I 0.13 K 0.03 M 0.01 C Shift Assignments>> C :: 177.644 CA :: 57.239 CB :: 29.489 CG :: 37.528 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 :: 7.700 HA :: 4.565 HB2 :: 2.071 HB3 :: 2.325 HG2 :: 1.874 HG3 :: 2.657 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 :: 125.943 Ave N Shift Values>> N :: 120.67(3.48) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 I 0.38 E 0.15 K 0.01 C Shift Assignments>> C :: 177.954 CA :: 61.682 CB :: 29.960 CG :: 36.892 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 :: 9.440 HA :: 3.601 HB2 :: 2.035 HB3 :: 2.092 HG2 :: 2.129 HG3 :: 2.178 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.126 Ave N Shift Values>> N :: 120.67(3.48) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.3 I 0.23 K 0.05 Q 0.02 C Shift Assignments>> C :: 178.803 CA :: 59.899 CB :: 29.260 CG :: 36.427 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 :: 9.106 HA :: 4.039 HB2 :: 2.040 HB3 :: 2.040 HG2 :: 2.360 HG3 :: 2.396 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 :: 116.214 Ave N Shift Values>> N :: 120.67(3.48) 1.E68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.39 I 0.06 M 0.06 K 0.04 Q 0.02 HN Overlap>> 1.L71 1.L71 C Shift Assignments>> C :: 179.834 CA :: 57.636 CB :: 30.186 CG :: 36.774 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 :: 7.076 HA :: 4.074 HB2 :: 2.024 HB3 :: 2.635 HG2 :: 2.394 HG3 :: 2.602 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 :: 115.965 Ave N Shift Values>> N :: 120.67(3.48) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.37 A 0.02 HN Overlap>> 1.A90 1.A90 C Shift Assignments>> C :: 178.617 CA :: 56.843 CB :: 41.410 CG :: 25.503 CD1 :: 25.124 CD2 :: 22.544 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 :: 7.832 HA :: 3.963 HB2 :: 1.278 HB3 :: 1.830 HG :: 1.378 HD11 :: 0.317 HD12 :: 0.317 HD13 :: 0.317 HD21 :: -0.074 HD22 :: -0.074 HD23 :: -0.074 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 :: 121.034 Ave N Shift Values>> N :: 121.86(3.9) 1.K70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.43 R 0.09 G 0.01 C Shift Assignments>> C :: 178.951 CA :: 59.558 CB :: 32.394 CG :: 25.057 CD :: 29.461 CE :: 42.258 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 :: 7.993 HA :: 4.134 HB2 :: 1.954 HB3 :: 1.954 HG2 :: 1.422 HG3 :: 1.796 HD2 :: 1.698 HD3 :: 1.698 HE2 :: 2.965 HE3 :: 2.965 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.066 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 L 0.31 C 0.2 HN Overlap>> 1.I55 1.E68 1.I55 1.E68 C Shift Assignments>> C :: 177.051 CA :: 53.847 CB :: 40.470 CG :: 26.374 CD1 :: 25.355 CD2 :: 20.896 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 :: 7.054 HA :: 4.509 HB2 :: 1.667 HB3 :: 1.818 HG :: 1.830 HD11 :: 0.964 HD12 :: 0.964 HD13 :: 0.964 HD21 :: 0.820 HD22 :: 0.820 HD23 :: 0.820 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 :: 116.031 Ave N Shift Values>> N :: 121.86(3.9) 1.F72 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.7 C 0.2 G 0.08 C Shift Assignments>> C :: 178.001 CA :: 62.613 CB :: 42.645 CD1 :: 132.170 CE1 :: 131.631 CZ :: 129.293 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 :: 7.649 HA :: 3.871 HB2 :: 2.639 HB3 :: 3.975 HD1 :: 6.987 HD2 :: 6.987 HE1 :: 7.063 HE2 :: 7.063 HZ :: 7.408 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 :: 119.777 Ave N Shift Values>> N :: 120.45(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) 1.L73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.38 R 0.02 C Shift Assignments>> C :: 179.854 CA :: 57.305 CB :: 41.508 CG :: 26.900 CD1 :: 25.561 CD2 :: 23.373 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 :: 9.466 HA :: 3.912 HB2 :: 1.277 HB3 :: 1.961 HG :: 1.559 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 HD21 :: 0.477 HD22 :: 0.477 HD23 :: 0.477 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 :: 114.717 Ave N Shift Values>> N :: 121.86(3.9) 1.Q74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 Q 0.39 E 0.04 C Shift Assignments>> C :: 176.849 CA :: 56.920 CB :: 26.459 CG :: 34.475 CD :: 179.584 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 :: 7.710 HA :: 4.522 HB2 :: 2.160 HB3 :: 2.210 HG2 :: 2.226 HG3 :: 2.543 HE21 :: 6.835 HE22 :: 6.962 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 :: 116.095 NE2 :: 107.311 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 F 0.2 L 0.17 N 0.16 C 0.11 K 0.02 I 0.01 C Shift Assignments>> C :: 173.762 CA :: 55.344 CB :: 40.010 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 :: 7.199 HA :: 4.324 HB2 :: 2.047 HB3 :: 2.154 HD21 :: 7.332 HD22 :: 8.185 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 :: 113.005 ND2 :: 118.349 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 C Shift Assignments>> C :: 175.497 CA :: 59.263 CB :: 39.338 CD1 :: 131.505 CE1 :: 131.279 CZ :: 128.545 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 :: 7.785 HA :: 4.323 HB2 :: 3.033 HB3 :: 3.168 HD1 :: 7.063 HD2 :: 7.063 HE1 :: 6.165 HE2 :: 6.165 HZ :: 6.672 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 :: 115.416 Ave N Shift Values>> N :: 120.45(4.18) 1.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.32 R 0.18 G 0.01 C Shift Assignments>> C :: 174.484 CA :: 56.418 CB :: 36.256 CG :: 24.956 CD :: 29.385 CE :: 42.330 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 :: 7.286 HA :: 4.339 HB2 :: 1.611 HB3 :: 1.737 HG2 :: 1.413 HG3 :: 1.413 HD2 :: 1.705 HD3 :: 1.705 HE2 :: 2.965 HE3 :: 2.965 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 :: 118.023 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.4 C 0.01 I 0.01 C Shift Assignments>> C :: 179.114 CA :: 54.078 CB :: 18.033 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.700 HA :: 4.302 HB1 :: 1.413 HB2 :: 1.413 HB3 :: 1.413 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.570 Ave N Shift Values>> N :: 123.23(3.54) 1.G79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 174.519 CA :: 45.136 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.893 HA2 :: 3.996 HA3 :: 3.851 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.803 Ave N Shift Values>> N :: 109.67(3.87) 1.A80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 L 0.04 C 0.03 M 0.02 C Shift Assignments>> C :: 176.280 CA :: 52.069 CB :: 20.571 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.496 HA :: 4.258 HB1 :: 1.349 HB2 :: 1.349 HB3 :: 1.349 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.912 Ave N Shift Values>> N :: 123.23(3.54) 1.R81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 C 0.35 G 0.11 C Shift Assignments>> C :: 175.538 CA :: 55.487 CB :: 30.277 CG :: 27.308 CD :: 43.709 CZ :: 160.774 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 :: 8.349 HA :: 4.327 HB2 :: 1.849 HB3 :: 1.999 HG2 :: 1.275 HG3 :: 1.542 HD2 :: 3.089 HD3 :: 3.296 HE :: 6.870 HH11 :: 6.194 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 :: 118.431 NE :: 89.916 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.A82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 M 0.06 C 0.01 C Shift Assignments>> C :: 178.929 CA :: 51.582 CB :: 19.110 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.294 HA :: 4.377 HB1 :: 1.320 HB2 :: 1.320 HB3 :: 1.320 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.879 Ave N Shift Values>> N :: 123.23(3.54) 1.L83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.31 A 0.1 R 0.07 C Shift Assignments>> C :: 177.982 CA :: 54.833 CB :: 41.894 CG :: 27.220 CD1 :: 22.307 CD2 :: 25.665 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 :: 8.770 HA :: 4.397 HB2 :: 1.504 HB3 :: 1.997 HG :: 1.765 HD11 :: 0.284 HD12 :: 0.284 HD13 :: 0.284 HD21 :: 0.439 HD22 :: 0.439 HD23 :: 0.439 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 :: 122.436 Ave N Shift Values>> N :: 121.86(3.9) 1.S84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 57.266 CB :: 65.793 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.895 HA :: 4.557 HB2 :: 4.123 HB3 :: 4.511 HG :: 6.284 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 :: 118.010 Ave N Shift Values>> N :: 116.28(3.52) 1.D85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.41 C 0.18 I 0.14 L 0.1 D 0.07 K 0.05 C Shift Assignments>> C :: 177.960 CA :: 58.450 CB :: 40.358 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 :: 4.485 HB2 :: 2.729 HB3 :: 2.729 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.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.36 I 0.04 C 0.03 C Shift Assignments>> C :: 181.771 CA :: 55.492 CB :: 18.354 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.514 HA :: 4.177 HB1 :: 1.503 HB2 :: 1.503 HB3 :: 1.503 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.974 Ave N Shift Values>> N :: 123.23(3.54) 1.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 E 0.16 M 0.06 I 0.03 C Shift Assignments>> C :: 179.964 CA :: 58.917 CB :: 32.206 CG :: 37.901 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 :: 8.147 HA :: 4.219 HB2 :: 1.998 HB3 :: 2.629 HG2 :: 2.525 HG3 :: 2.615 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 :: 118.975 Ave N Shift Values>> N :: 120.67(3.48) 1.T88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 176.251 CA :: 68.290 CB :: 68.143 CG2 :: 22.609 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 :: 8.835 HA :: 3.668 HB :: 4.377 HG21 :: 1.173 HG22 :: 1.173 HG23 :: 1.173 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 :: 117.883 Ave N Shift Values>> N :: 115.42(4.75) 1.K89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.38 R 0.16 G 0.01 HN Overlap>> 1.I105 1.I105 C Shift Assignments>> C :: 179.241 CA :: 59.447 CB :: 32.383 CG :: 25.656 CD :: 28.576 CE :: 42.300 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 :: 8.488 HA :: 3.945 HB2 :: 1.865 HB3 :: 1.977 HG2 :: 1.587 HG3 :: 1.587 HD2 :: 1.622 HD3 :: 1.665 HE2 :: 2.996 HE3 :: 2.996 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 :: 120.766 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.39 I 0.03 C 0.02 HN Overlap>> 1.L69 1.L69 C Shift Assignments>> C :: 179.975 CA :: 55.156 CB :: 18.140 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.825 HA :: 4.220 HB1 :: 1.622 HB2 :: 1.622 HB3 :: 1.622 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.031 Ave N Shift Values>> N :: 123.23(3.54) 1.F91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.56 C 0.43 HN Overlap>> 1.A20 1.A20 C Shift Assignments>> C :: 177.153 CA :: 57.377 CB :: 39.071 CD1 :: 130.162 CE1 :: 131.200 CZ :: 127.626 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 :: 7.929 HA :: 4.377 HB2 :: 3.410 HB3 :: 3.610 HD1 :: 6.893 HD2 :: 6.893 HE1 :: 6.591 HE2 :: 6.591 HZ :: 6.285 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.618 Ave N Shift Values>> N :: 120.45(4.18) 1.L92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.44 R 0.07 G 0.01 HN Overlap>> 1.F53 1.F53 C Shift Assignments>> C :: 178.424 CA :: 58.293 CB :: 42.160 CG :: 26.940 CD1 :: 23.175 CD2 :: 25.642 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 HA :: 3.717 HB2 :: 1.412 HB3 :: 1.874 HG :: 1.541 HD11 :: 0.667 HD12 :: 0.667 HD13 :: 0.667 HD21 :: 0.808 HD22 :: 0.808 HD23 :: 0.808 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 :: 118.560 Ave N Shift Values>> N :: 121.86(3.9) 1.K93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.43 R 0.11 C Shift Assignments>> C :: 178.807 CA :: 58.720 CB :: 32.336 CG :: 25.052 CD :: 29.168 CE :: 42.231 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 :: 8.351 HA :: 4.018 HB2 :: 1.883 HB3 :: 1.980 HG2 :: 1.504 HG3 :: 1.560 HD2 :: 1.717 HD3 :: 1.717 HE2 :: 3.009 HE3 :: 3.009 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 116.886 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 M 0.22 C 0.03 C Shift Assignments>> C :: 179.450 CA :: 54.107 CB :: 19.147 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.592 HA :: 4.209 HB1 :: 1.521 HB2 :: 1.521 HB3 :: 1.521 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.001 Ave N Shift Values>> N :: 123.23(3.54) 1.G95 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 :: 174.702 CA :: 46.293 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.664 HA2 :: 4.427 HA3 :: 3.726 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.260 Ave N Shift Values>> N :: 109.67(3.87) 1.D96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.29 L 0.1 F 0.1 C 0.08 C Shift Assignments>> C :: 176.457 CA :: 53.604 CB :: 39.603 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 :: 8.406 HA :: 4.840 HB2 :: 2.283 HB3 :: 2.835 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 :: 120.225 Ave N Shift Values>> N :: 120.65(3.86) 1.S97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.460 CA :: 60.191 CB :: 63.462 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.594 HA :: 4.337 HB2 :: 3.962 HB3 :: 4.030 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 :: 123.535 Ave N Shift Values>> N :: 116.28(3.52) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 D 0.33 L 0.13 F 0.09 C 0.07 C Shift Assignments>> C :: 178.297 CA :: 53.456 CB :: 39.994 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 :: 8.677 HA :: 4.705 HB2 :: 2.656 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 :: 118.908 Ave N Shift Values>> N :: 120.65(3.86) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 C 0.09 P 0.04 L 0.04 A 0.03 N 0.01 C Shift Assignments>> C :: 175.127 CA :: 47.579 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.586 HA2 :: 3.961 HA3 :: 3.850 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.790 Ave N Shift Values>> N :: 109.67(3.87) 1.D100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.27 L 0.16 F 0.09 C 0.06 K 0.02 C Shift Assignments>> C :: 177.636 CA :: 53.584 CB :: 40.338 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 :: 8.461 HA :: 4.496 HB2 :: 2.465 HB3 :: 2.895 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 :: 121.095 Ave N Shift Values>> N :: 120.65(3.86) 1.G101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 172.581 CA :: 45.993 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.309 HA2 :: 4.064 HA3 :: 3.463 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.446 Ave N Shift Values>> N :: 109.67(3.87) 1.K102 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.65 K 0.21 A 0.11 C Shift Assignments>> C :: 174.585 CA :: 54.077 CB :: 36.296 CG :: 23.132 CD :: 29.666 CE :: 41.598 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 :: 7.940 HA :: 4.717 HB2 :: 1.538 HB3 :: 1.679 HG2 :: 0.843 HG3 :: 1.038 HD2 :: 0.848(S) HD3 :: 1.186 HE2 :: 1.575(S) HE3 :: 2.046(S) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 116.434 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HE2 > HB3 : 0.9957) 1.I103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.41 C Shift Assignments>> C :: 176.401 CA :: 59.397 CB :: 39.192 CG1 :: 27.557 CG2 :: 18.058 CD1 :: 12.508 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 :: 8.922 HA :: 5.229 HB :: 2.096 HG12 :: 1.010 HG13 :: 1.361 HG21 :: 1.256 HG22 :: 1.256 HG23 :: 1.256 HD11 :: 0.794 HD12 :: 0.794 HD13 :: 0.794 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 :: 123.263 Ave N Shift Values>> N :: 121.46(4.28) 1.G104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.41 L 0.27 R 0.18 C 0.04 F 0.03 D 0.03 C Shift Assignments>> C :: 174.898 CA :: 44.299 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.760 HA2 :: 4.858 HA3 :: 4.141 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.371 Ave N Shift Values>> N :: 109.67(3.87) 1.I105 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.81 C 0.18 HN Overlap>> 1.K89 1.K89 C Shift Assignments>> C :: 176.249 CA :: 64.381 CB :: 37.227 CG1 :: 29.046 CG2 :: 16.528 CD1 :: 14.455 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 :: 8.487 HA :: 3.121 HB :: 0.693(S) HG12 :: 0.784 HG13 :: 0.852 HG21 :: 0.692 HG22 :: 0.692 HG23 :: 0.692 HD11 :: 0.630 HD12 :: 0.630 HD13 :: 0.630 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 :: 120.771 Ave N Shift Values>> N :: 121.46(4.28) 1.D106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.38 C 0.19 D 0.14 L 0.11 I 0.09 N 0.04 K 0.01 C Shift Assignments>> C :: 179.827 CA :: 57.261 CB :: 39.675 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 :: 7.984 HA :: 4.440 HB2 :: 2.622 HB3 :: 2.701 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 :: 121.649 Ave N Shift Values>> N :: 120.65(3.86) 1.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.39 I 0.08 M 0.05 K 0.03 Q 0.01 C Shift Assignments>> C :: 180.002 CA :: 58.420 CB :: 30.292 CG :: 36.745 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.800 HA :: 4.188 HB2 :: 2.564 HB3 :: 2.620 HG2 :: 2.605 HG3 :: 2.671 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 :: 122.569 Ave N Shift Values>> N :: 120.67(3.48) 1.F108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.74 C 0.25 C Shift Assignments>> C :: 176.084 CA :: 61.425 CB :: 40.379 CD1 :: 132.449 CE1 :: 131.015 CZ :: 129.080 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.089 HA :: 4.175 HB2 :: 3.315 HB3 :: 3.315 HD1 :: 7.210 HD2 :: 7.210 HE1 :: 7.482 HE2 :: 7.482 HZ :: 7.185 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.772 Ave N Shift Values>> N :: 120.45(4.18) 1.A109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.33 I 0.04 C 0.02 C Shift Assignments>> C :: 179.811 CA :: 55.267 CB :: 17.865 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.461 HA :: 3.785 HB1 :: 1.505 HB2 :: 1.505 HB3 :: 1.505 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.231 Ave N Shift Values>> N :: 123.23(3.54) 1.A110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.45 C 0.02 I 0.02 HN Overlap>> 1.D57 1.D57 C Shift Assignments>> C :: 180.346 CA :: 54.729 CB :: 18.289 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.768 HA :: 4.167 HB1 :: 1.539 HB2 :: 1.539 HB3 :: 1.539 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.188 Ave N Shift Values>> N :: 123.23(3.54) 1.M111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 M 0.45 C Shift Assignments>> C :: 177.288 CA :: 58.257 CB :: 33.505 CG :: 31.358 CE :: 16.769 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 :: 7.863 HA :: 4.375 HB2 :: 2.169 HB3 :: 2.439 HG2 :: 2.698 HG3 :: 2.757 HE1 :: 1.802 HE2 :: 1.802 HE3 :: 1.802 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 :: 117.087 Ave N Shift Values>> N :: 120.09(3.57) 1.I112 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 176.274 CA :: 63.002 CB :: 37.942 CG1 :: 27.697 CG2 :: 17.983 CD1 :: 13.816 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 :: 7.153 HA :: 3.441 HB :: 1.403 HG12 :: -0.159(S) HG13 :: 0.701 HG21 :: 0.280 HG22 :: 0.280 HG23 :: 0.280 HD11 :: -0.094 HD12 :: -0.094 HD13 :: -0.094 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 :: 117.630 Ave N Shift Values>> N :: 121.46(4.28) 1.K113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.39 R 0.17 C Shift Assignments>> C :: 176.780 CA :: 56.936 CB :: 32.673 CG :: 24.483 CD :: 28.687 CE :: 42.142 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 :: 7.441 HA :: 4.235 HB2 :: 1.864 HB3 :: 1.927 HG2 :: 1.508 HG3 :: 1.557 HD2 :: 1.714 HD3 :: 1.714 HE2 :: 3.018 HE3 :: 3.018 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 :: 118.662 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.523 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.679 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.671 Ave N Shift Values>> N :: 109.67(3.87) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 107 #Clerical: 0 #Suspicious: 7 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 111 #Suspicious: 3 C Shift Results: #Consistent: 458 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 738 #Duplicate: 0 #Unknown: 0 #Suspicious: 8 #Anomalous: 0 N Shift Results: #Consistent: 113 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H32 HA = 3.021(S), Expected = 4.61, Std = 0.4300, ChiSquare = 2.1959e-04 1.H32 HB2 = 1.906(S), Expected = 3.10, Std = 0.3600, ChiSquare = 9.1098e-04 1.F53 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.D57 HB2 = 1.330(S), Expected = 2.72, Std = 0.2600, ChiSquare = 8.9843e-08 1.F72 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.K102 HD2 = 0.848(S), Expected = 1.61, Std = 0.2200, ChiSquare = 5.3293e-04 1.K102 HE2 = 1.575(S), Expected = 2.92, Std = 0.1900, ChiSquare = 1.4525e-12 1.K102 HE3 = 2.046(S), Expected = 2.91, Std = 0.2000, ChiSquare = 1.5603e-05 1.K102 SRO Rule Break>> HE2 > HB3 : 0.995656220912194 1.I105 HB = 0.693(S), Expected = 1.78, Std = 0.2900, ChiSquare = 1.7805e-04 1.I112 HG12 = -0.159(S), Expected = 1.28, Std = 0.4000, ChiSquare = 3.2129e-04