Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.41 L 0.28 G 0.06 D 0.06 F 0.05 K 0.03 C 0.03 Y 0.03 C Shift Assignments>> CA :: 43.357 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.974 HA3 :: 3.974 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 176.556 CA :: 63.014 CB :: 32.327 CG :: 26.985 CD :: 49.632 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.441 HB2 :: 2.252 HB3 :: 1.842 HG2 :: 1.934 HG3 :: 1.997 HD2 :: 3.552 HD3 :: 3.552 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.H3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.37 W 0.36 C 0.26 C Shift Assignments>> C :: 174.925 CA :: 55.873 CB :: 29.790 CD2 :: 120.474 CE1 :: 137.557 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 :: 8.640 HA :: 4.645 HB2 :: 3.157 HB3 :: 3.185 HD2 :: 7.194 HE1 :: 8.235 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 :: 119.756 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 C 0.36 A 0.12 C Shift Assignments>> C :: 176.463 CA :: 55.532 CB :: 32.827 CG :: 31.887 CE :: 16.873 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 :: 8.491 HA :: 4.493 HB2 :: 1.979 HB3 :: 2.086 HG2 :: 2.490 HG3 :: 2.576 HE1 :: 2.075 HE2 :: 2.075 HE3 :: 2.075 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 :: 122.656 Ave N Shift Values>> N :: 120.09(3.57) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 173.953 CA :: 45.190 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.471 HA2 :: 3.995 HA3 :: 3.995 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.488 Ave N Shift Values>> N :: 109.67(3.87) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.866 CA :: 58.451 CB :: 63.951 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.159 HA :: 4.471 HB2 :: 3.675 HB3 :: 3.675 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 :: 115.820 Ave N Shift Values>> N :: 116.28(3.52) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.21 N 0.1 F 0.1 K 0.09 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> C :: 175.491 CA :: 54.435 CB :: 41.056 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 :: 8.604 HA :: 4.692 HB2 :: 2.642 HB3 :: 2.697 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 :: 123.070 Ave N Shift Values>> N :: 120.65(3.86) 1.H8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.36 W 0.35 C 0.27 HN Overlap>> 1.D36 1.D36 C Shift Assignments>> C :: 175.217 CA :: 54.462 CB :: 29.844 CD2 :: 118.571 CE1 :: 135.105 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 :: 8.528 HA :: 5.391 HB2 :: 3.024 HB3 :: 3.024 HD2 :: 7.386 HE1 :: 8.575 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 :: 119.062 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I9 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 :: 174.083 CA :: 60.284 CB :: 40.211 CG1 :: 27.508 CG2 :: 17.179 CD1 :: 13.541 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 :: 9.036 HA :: 4.247 HB :: 1.734 HG12 :: 1.124 HG13 :: 1.444 HG21 :: 0.852 HG22 :: 0.852 HG23 :: 0.852 HD11 :: 0.871 HD12 :: 0.871 HD13 :: 0.871 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.110 Ave N Shift Values>> N :: 121.46(4.28) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.52 C 0.31 R 0.14 G 0.02 C Shift Assignments>> C :: 176.223 CA :: 54.432 CB :: 33.258 CG :: 24.645 CD :: 28.955 CE :: 42.508 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 :: 8.511 HA :: 4.876 HB2 :: 1.727 HB3 :: 1.808 HG2 :: 1.351 HG3 :: 1.455 HD2 :: 1.618 HD3 :: 1.720 HE2 :: 2.946 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) N Shift Assignments>> N :: 127.316 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 C 0.31 C Shift Assignments>> C :: 176.103 CA :: 63.542 CB :: 32.478 CG1 :: 23.552 CG2 :: 21.615 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 :: 8.165 HA :: 3.583 HB :: 2.032 HG11 :: 0.885 HG12 :: 0.885 HG13 :: 0.885 HG21 :: 1.100 HG22 :: 1.100 HG23 :: 1.100 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 :: 127.951 Ave N Shift Values>> N :: 121.14(4.54) 1.T12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.21 HN Overlap>> 1.D38 1.D38 C Shift Assignments>> C :: 175.140 CA :: 60.475 CB :: 71.485 CG2 :: 21.933 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 :: 8.238 HA :: 4.522 HB :: 4.751 HG21 :: 1.265 HG22 :: 1.265 HG23 :: 1.265 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 :: 117.868 Ave N Shift Values>> N :: 115.42(4.75) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 Q 0.37 E 0.01 C Shift Assignments>> C :: 177.435 CA :: 59.535 CB :: 27.883 CG :: 33.040 CD :: 179.865 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 :: 9.062 HA :: 3.176 HB2 :: 1.917 HB3 :: 2.216 HG2 :: 2.225 HG3 :: 2.298 HE21 :: 7.861 HE22 :: 6.816 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.022 NE2 :: 112.306 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 I 0.3 E 0.26 K 0.03 C Shift Assignments>> C :: 179.826 CA :: 60.082 CB :: 29.215 CG :: 36.843 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 :: 8.637 HA :: 3.999 HB2 :: 1.893 HB3 :: 2.027 HG2 :: 2.279 HG3 :: 2.318 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 :: 117.229 Ave N Shift Values>> N :: 120.67(3.48) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 Q 0.4 E 0.07 C Shift Assignments>> C :: 177.583 CA :: 58.937 CB :: 29.541 CG :: 34.337 CD :: 178.748 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 :: 7.633 HA :: 4.090 HB2 :: 1.718 HB3 :: 2.373 HG2 :: 2.385 HG3 :: 2.446 HE21 :: 7.454 HE22 :: 5.881 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 :: 119.439 NE2 :: 109.470 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.47 C 0.36 F 0.15 C Shift Assignments>> C :: 178.715 CA :: 61.026 CB :: 38.252 CD2 :: 133.505 CE2 :: 118.466 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 :: 8.695 HA :: 4.391 HB2 :: 2.608 HB3 :: 2.608 HD1 :: 6.915 HD2 :: 6.915 HE1 :: 6.858 HE2 :: 6.858 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 :: 120.834 Ave N Shift Values>> N :: 120.52(4.2) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 I 0.28 E 0.27 K 0.03 C Shift Assignments>> C :: 179.175 CA :: 59.826 CB :: 29.311 CG :: 37.005 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 :: 8.566 HA :: 3.656 HB2 :: 1.991 HB3 :: 2.051 HG2 :: 2.330 HG3 :: 2.634 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 :: 118.936 Ave N Shift Values>> N :: 120.67(3.48) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.4 R 0.01 C Shift Assignments>> C :: 179.797 CA :: 58.266 CB :: 41.950 CG :: 26.749 CD1 :: 24.660 CD2 :: 24.200 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 :: 7.735 HA :: 4.026 HB2 :: 1.692 HB3 :: 1.692 HG :: 1.320 HD11 :: 0.666 HD12 :: 0.666 HD13 :: 0.666 HD21 :: 0.754 HD22 :: 0.754 HD23 :: 0.754 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 :: 121.473 Ave N Shift Values>> N :: 121.86(3.9) 1.PTR19 Overall Status: Residue type PTR not supported. 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.48 I 0.37 C 0.11 C Shift Assignments>> C :: 178.986 CA :: 63.996 CB :: 26.027 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.511 HA :: 4.116 HB2 :: 2.717 HB3 :: 2.774 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.249 Ave N Shift Values>> N :: 120.17(4.64) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 I 0.15 K 0.09 Q 0.05 M 0.01 C Shift Assignments>> C :: 177.684 CA :: 59.127 CB :: 29.054 CG :: 36.017 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 :: 7.672 HA :: 4.019 HB2 :: 2.122 HB3 :: 2.122 HG2 :: 2.273 HG3 :: 2.393 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 :: 121.053 Ave N Shift Values>> N :: 120.67(3.48) 1.M22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 C 0.36 A 0.11 C Shift Assignments>> C :: 176.263 CA :: 55.501 CB :: 33.694 CG :: 31.469 CE :: 16.609 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 :: 7.209 HA :: 4.408 HB2 :: 2.039 HB3 :: 2.178 HG2 :: 2.512 HG3 :: 2.512 HE1 :: 1.742 HE2 :: 1.742 HE3 :: 1.742 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 :: 114.944 Ave N Shift Values>> N :: 120.09(3.57) 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 :: 174.530 CA :: 46.196 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.908 HA2 :: 4.064 HA3 :: 3.906 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.839 Ave N Shift Values>> N :: 109.67(3.87) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.471 CA :: 55.291 CB :: 64.941 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.154 HA :: 4.885 HB2 :: 3.660 HB3 :: 3.754 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 :: 114.100 Ave N Shift Values>> N :: 116.28(3.52) 1.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.54 C 0.44 C Shift Assignments>> C :: 174.084 CA :: 59.044 CB :: 72.172 CG2 :: 22.061 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 :: 8.531 HA :: 4.688 HB :: 4.256 HG21 :: 1.209 HG22 :: 1.209 HG23 :: 1.209 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 :: 109.938 Ave N Shift Values>> N :: 115.42(4.75) 1.F26 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Y 0.43 F 0.38 C 0.18 C Shift Assignments>> C :: 176.865 CA :: 61.294 CB :: 39.670 CD2 :: 132.150 CE2 :: 130.885 CZ :: 130.199 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 :: 10.177 HA :: 2.370(S) HB2 :: 2.590 HB3 :: 2.668 HD1 :: 6.968 HD2 :: 6.968 HE1 :: 7.207 HE2 :: 7.207 HZ :: 7.236 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 :: 125.539 Ave N Shift Values>> N :: 120.45(4.18) SRO Rule Breaks>> (HA > HB2 : 0.9952) (HA > HB3 : 0.9955) 1.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.89 Q 0.1 C Shift Assignments>> C :: 173.370 CA :: 58.800 CB :: 27.013 CG :: 31.895 CD :: 181.594 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 :: 8.960 HA :: 3.553 HB2 :: 1.978 HB3 :: 1.978 HG2 :: 2.407 HG3 :: 2.561 HE21 :: 7.950 HE22 :: 7.143 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 :: 113.433 NE2 :: 111.736 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 G 0.27 C 0.25 R 0.01 A 0.01 C Shift Assignments>> C :: 176.647 CA :: 55.527 CB :: 44.219 CG :: 25.737 CD1 :: 23.445 CD2 :: 25.565 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 6.389 HA :: 4.129 HB2 :: 1.231 HB3 :: 1.286 HG :: 1.572 HD11 :: 0.623 HD12 :: 0.623 HD13 :: 0.623 HD21 :: 0.704 HD22 :: 0.704 HD23 :: 0.704 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 :: 121.723 Ave N Shift Values>> N :: 121.86(3.9) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 W 0.15 V 0.13 I 0.12 E 0.07 R 0.06 H 0.05 P 0.05 Q 0.03 K 0.03 M 0.01 C Shift Assignments>> C :: 176.923 CA :: 61.116 CB :: 30.226 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.547 HA :: 4.028 HB2 :: 2.362 HB3 :: 3.469 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 :: 129.400 Ave N Shift Values>> N :: 120.17(4.64) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 R 0.32 L 0.07 A 0.04 K 0.02 C Shift Assignments>> C :: 178.146 CA :: 53.912 CB :: 30.120 CG :: 23.674 CD :: 25.950 CE :: 41.719 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 :: 9.657 HA :: 4.370 HB2 :: 2.006 HB3 :: 2.217 HG2 :: 1.683 HG3 :: 1.808 HD2 :: 1.319 HD3 :: 1.514 HE2 :: 3.196 HE3 :: 3.372 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 :: 126.384 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 176.835 CA :: 64.858 CB :: 36.270 CG1 :: 28.076 CG2 :: 17.664 CD1 :: 13.154 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 :: 9.092 HA :: 3.946 HB :: 2.420 HG12 :: 0.590 HG13 :: 1.491 HG21 :: 0.805 HG22 :: 0.805 HG23 :: 0.805 HD11 :: 0.227 HD12 :: 0.227 HD13 :: 0.227 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.773 Ave N Shift Values>> N :: 121.46(4.28) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.16 M 0.14 R 0.12 H 0.1 W 0.1 E 0.08 Q 0.05 V 0.04 C Shift Assignments>> C :: 175.831 CA :: 57.706 CB :: 32.186 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.540 HA :: 4.532 HB2 :: 2.777 HB3 :: 2.962 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.008 Ave N Shift Values>> N :: 120.17(4.64) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 M 0.44 C 0.01 C Shift Assignments>> C :: 176.265 CA :: 53.266 CB :: 16.950 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.200 HA :: 4.226 HB1 :: 1.427 HB2 :: 1.427 HB3 :: 1.427 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.616 Ave N Shift Values>> N :: 123.23(3.54) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 M 0.16 E 0.12 Q 0.01 HN Overlap>> 1.Q57 1.Q57 C Shift Assignments>> C :: 175.120 CA :: 57.907 CB :: 33.800 CG :: 35.806 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 :: 8.651 HA :: 4.509 HB2 :: 1.857 HB3 :: 1.957 HG2 :: 2.128 HG3 :: 2.227 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 :: 118.711 Ave N Shift Values>> N :: 120.67(3.48) 1.N35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 D 0.35 C 0.08 C Shift Assignments>> C :: 173.558 CA :: 52.106 CB :: 41.249 CG :: 176.430 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 :: 7.982 HA :: 4.888 HB2 :: 2.922 HB3 :: 3.141 HD21 :: 8.377 HD22 :: 7.218 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 :: 121.256 ND2 :: 119.160 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.2 N 0.15 F 0.09 Y 0.07 K 0.07 C 0.05 HN Overlap>> 1.H8 1.H8 C Shift Assignments>> C :: 176.888 CA :: 53.981 CB :: 40.897 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 :: 8.479 HA :: 4.961 HB2 :: 2.427 HB3 :: 2.522 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 :: 119.076 Ave N Shift Values>> N :: 120.65(3.86) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 K 0.08 R 0.01 C Shift Assignments>> C :: 175.067 CA :: 57.561 CB :: 34.959 CG :: 24.624 CD :: 31.597 CE :: 40.719 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 :: 9.022 HA :: 3.220 HB2 :: 1.311 HB3 :: 1.408 HG2 :: 0.691 HG3 :: 1.134 HD2 :: 0.993 HD3 :: 1.029 HE2 :: 2.625 HE3 :: 2.859 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 :: 118.982 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.21 N 0.12 K 0.09 F 0.09 Y 0.07 C 0.05 R 0.01 HN Overlap>> 1.T12 1.T12 C Shift Assignments>> C :: 175.875 CA :: 54.142 CB :: 41.076 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 :: 8.212 HA :: 4.825 HB2 :: 2.581 HB3 :: 3.273 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 :: 117.959 Ave N Shift Values>> N :: 120.65(3.86) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 V 0.4 C Shift Assignments>> C :: 170.251 CA :: 60.930 CB :: 34.741 CG1 :: 19.967 CG2 :: 22.632 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 :: 8.552 HA :: 4.976 HB :: 2.023 HG11 :: 0.722 HG12 :: 0.722 HG13 :: 0.722 HG21 :: 0.836 HG22 :: 0.836 HG23 :: 0.836 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 :: 121.710 Ave N Shift Values>> N :: 121.14(4.54) 1.K40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 K 0.24 R 0.1 G 0.01 A 0.01 C Shift Assignments>> C :: 175.293 CA :: 53.761 CB :: 36.919 CG :: 24.566 CD :: 29.844 CE :: 41.876 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 :: 8.665 HA :: 5.065 HB2 :: 1.325 HB3 :: 1.732 HG2 :: 1.017 HG3 :: 1.149 HD2 :: 1.531 HD3 :: 1.531 HE2 :: 2.777 HE3 :: 2.777 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 :: 126.439 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 I 0.09 C Shift Assignments>> C :: 175.338 CA :: 60.295 CB :: 38.128 CG1 :: 28.398 CG2 :: 21.715 CD1 :: 12.540 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 :: 8.798 HA :: 4.280 HB :: 2.243 HG12 :: 1.415 HG13 :: 1.665 HG21 :: 1.065 HG22 :: 1.065 HG23 :: 1.065 HD11 :: 0.982 HD12 :: 0.982 HD13 :: 0.982 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 :: 126.538 Ave N Shift Values>> N :: 121.46(4.28) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 M 0.27 C 0.26 K 0.1 E 0.03 C Shift Assignments>> CA :: 52.325 CB :: 30.466 CG :: 33.942 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 :: 8.576 HA :: 4.825 HB2 :: 1.532 HB3 :: 1.829 HG2 :: 1.958 HG3 :: 2.151 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 :: 124.535 Ave N Shift Values>> N :: 120.67(3.48) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.91 P 0.07 A 0.01 C Shift Assignments>> C :: 177.836 CA :: 63.847 CB :: 34.953 CG :: 24.797 CD :: 50.414 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.893 HB2 :: 2.269 HB3 :: 2.212 HG2 :: 1.899 HG3 :: 1.992 HD2 :: 3.412 HD3 :: 4.088 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.C44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 V 0.17 W 0.15 E 0.07 R 0.07 P 0.06 H 0.05 I 0.05 K 0.04 Q 0.03 M 0.02 HN Overlap>> 1.L53 1.L53 C Shift Assignments>> C :: 176.629 CA :: 60.827 CB :: 30.858 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.922 HA :: 4.261 HB2 :: 2.615 HB3 :: 2.942 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.522 Ave N Shift Values>> N :: 120.17(4.64) 1.G45 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 :: 174.658 CA :: 46.110 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.748 HA2 :: 3.973 HA3 :: 3.565 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.423 Ave N Shift Values>> N :: 109.67(3.87) 1.H46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 W 0.37 H 0.19 C Shift Assignments>> C :: 173.335 CA :: 61.520 CB :: 31.155 CD2 :: 119.102 CE1 :: 137.980 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 :: 8.433 HA :: 4.373 HB2 :: 2.918 HB3 :: 3.338 HD2 :: 7.168 HE1 :: 7.822 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 :: 121.355 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 C 0.31 L 0.13 A 0.02 C Shift Assignments>> C :: 176.624 CA :: 53.070 CB :: 46.683 CG :: 27.037 CD1 :: 24.283 CD2 :: 26.853 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 :: 8.677 HA :: 5.618 HB2 :: 1.095 HB3 :: 1.617 HG :: 1.922 HD11 :: 0.821 HD12 :: 0.821 HD13 :: 0.821 HD21 :: 0.950 HD22 :: 0.950 HD23 :: 0.950 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 :: 118.014 Ave N Shift Values>> N :: 121.86(3.9) 1.M48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 A 0.33 M 0.09 I 0.02 C Shift Assignments>> C :: 173.540 CA :: 55.285 CB :: 34.229 CG :: 28.718 CE :: 17.481 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 :: 8.621 HA :: 4.793 HB2 :: 2.566 HB3 :: 2.566 HG2 :: 2.134 HG3 :: 2.491 HE1 :: 1.853 HE2 :: 1.853 HE3 :: 1.853 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 :: 114.471 Ave N Shift Values>> N :: 120.09(3.57) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 C 0.18 M 0.16 Q 0.13 R 0.09 H 0.07 W 0.06 E 0.04 V 0.03 C Shift Assignments>> C :: 176.820 CA :: 57.274 CB :: 32.902 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.764 HA :: 5.598 HB2 :: 2.753 HB3 :: 3.522 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.573 Ave N Shift Values>> N :: 120.17(4.64) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 177.022 CA :: 67.241 CB :: 68.881 CG2 :: 21.417 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 :: 9.918 HA :: 3.793 HB :: 4.275 HG21 :: 1.212 HG22 :: 1.212 HG23 :: 1.212 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 :: 120.249 Ave N Shift Values>> N :: 115.42(4.75) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.785 CA :: 62.645 CB :: 62.279 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.353 HA :: 4.242 HB2 :: 4.103 HB3 :: 4.154 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 :: 120.411 Ave N Shift Values>> N :: 116.28(3.52) 1.C52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 P 0.21 C 0.14 V 0.09 W 0.01 C Shift Assignments>> C :: 178.940 CA :: 65.801 CB :: 28.720 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.402 HA :: 3.954 HB2 :: 2.622 HB3 :: 3.018 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 :: 126.961 Ave N Shift Values>> N :: 120.17(4.64) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 L 0.32 R 0.05 HN Overlap>> 1.C44 1.C44 C Shift Assignments>> C :: 178.191 CA :: 58.615 CB :: 41.166 CG :: 27.513 CD1 :: 26.508 CD2 :: 22.113 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 :: 7.978 HA :: 4.100 HB2 :: 1.430 HB3 :: 2.042 HG :: 1.601 HD11 :: 0.933 HD12 :: 0.933 HD13 :: 0.933 HD21 :: 0.978 HD22 :: 0.978 HD23 :: 0.978 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 :: 122.440 Ave N Shift Values>> N :: 121.86(3.9) 1.T54 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 :: 176.266 CA :: 66.676 CB :: 68.985 CG2 :: 21.542 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 :: 8.831 HA :: 4.038 HB :: 4.276 HG21 :: 1.240 HG22 :: 1.240 HG23 :: 1.240 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 :: 115.781 Ave N Shift Values>> N :: 115.42(4.75) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.36 I 0.04 C 0.02 C Shift Assignments>> C :: 180.568 CA :: 55.246 CB :: 18.041 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.076 HA :: 4.149 HB1 :: 1.510 HB2 :: 1.510 HB3 :: 1.510 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.458 Ave N Shift Values>> N :: 123.23(3.54) 1.W56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.52 C 0.47 C Shift Assignments>> C :: 178.912 CA :: 59.585 CB :: 29.611 CD1 :: 126.954 CE3 :: 120.975 CZ2 :: 114.911 CZ3 :: 122.389 CH2 :: 124.795 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.020 HA :: 4.456 HB2 :: 3.314 HB3 :: 3.573 HD1 :: 6.956 HE1 :: 9.458 HE3 :: 7.635 HZ2 :: 7.331 HZ3 :: 7.138 HH2 :: 7.142 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 120.391 NE1 :: 129.308 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Q57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 Q 0.31 E 0.19 HN Overlap>> 1.E34 1.E34 C Shift Assignments>> C :: 180.231 CA :: 59.485 CB :: 28.680 CG :: 34.879 CD :: 180.054 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 :: 8.577 HA :: 3.952 HB2 :: 2.067 HB3 :: 2.384 HG2 :: 2.473 HG3 :: 2.765 HE21 :: 7.240 HE22 :: 6.857 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 :: 118.755 NE2 :: 110.004 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.37 I 0.15 K 0.05 Q 0.01 M 0.01 C Shift Assignments>> C :: 177.212 CA :: 58.478 CB :: 29.375 CG :: 36.808 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 :: 8.734 HA :: 4.122 HB2 :: 2.087 HB3 :: 2.087 HG2 :: 2.296 HG3 :: 2.509 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 :: 119.399 Ave N Shift Values>> N :: 120.67(3.48) 1.S59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.345 CA :: 57.698 CB :: 63.346 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.394 HA :: 4.516 HB2 :: 3.859 HB3 :: 3.934 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 :: 114.301 Ave N Shift Values>> N :: 116.28(3.52) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.19 Y 0.19 F 0.18 D 0.17 C 0.12 L 0.08 I 0.02 C Shift Assignments>> C :: 175.673 CA :: 55.467 CB :: 39.134 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 :: 7.808 HA :: 4.189 HB2 :: 2.516 HB3 :: 2.718 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 :: 116.966 Ave N Shift Values>> N :: 120.65(3.86) 1.G61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.38 L 0.27 R 0.19 C 0.04 F 0.03 D 0.03 Y 0.02 C Shift Assignments>> C :: 173.823 CA :: 44.264 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.574 HA2 :: 2.733(S) HA3 :: 1.106(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.384 Ave N Shift Values>> N :: 109.67(3.87) 1.Q62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.54 C 0.36 E 0.08 C Shift Assignments>> C :: 175.544 CA :: 54.925 CB :: 29.727 CG :: 33.518 CD :: 180.586 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 :: 8.107 HA :: 4.391 HB2 :: 1.949 HB3 :: 2.067 HG2 :: 2.312 HG3 :: 2.312 HE21 :: 7.383 HE22 :: 6.784 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 :: 124.595 NE2 :: 113.389 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.143 CA :: 45.124 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.328 HA2 :: 3.874 HA3 :: 3.731 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.077 Ave N Shift Values>> N :: 109.67(3.87) 1.C64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.17 M 0.17 C 0.16 R 0.11 H 0.1 Q 0.08 W 0.08 E 0.06 V 0.02 C Shift Assignments>> CA :: 56.704 CB :: 32.435 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.591 HA :: 4.274 HB2 :: 2.986 HB3 :: 3.352 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 :: 124.094 Ave N Shift Values>> N :: 120.17(4.64) 1.P65 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 177.141 CA :: 64.507 CB :: 31.256 CG :: 26.581 CD :: 50.130 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 :: 2.585(S) HB2 :: 0.679(S) HB3 :: 0.557(S) HG2 :: 0.940 HG3 :: 1.353 HD2 :: 3.279 HD3 :: 3.575 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.F66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.38 Y 0.37 C 0.23 C Shift Assignments>> C :: 177.025 CA :: 59.816 CB :: 39.316 CD2 :: 131.195 CE2 :: 131.259 CZ :: 130.679 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 :: 8.987 HA :: 4.310 HB2 :: 2.050 HB3 :: 2.445 HD1 :: 6.800 HD2 :: 6.800 HE1 :: 7.312 HE2 :: 7.312 HZ :: 7.405 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 :: 117.112 Ave N Shift Values>> N :: 120.45(4.18) 1.C67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 K 0.17 Q 0.12 M 0.12 V 0.09 R 0.07 W 0.06 H 0.05 E 0.03 C Shift Assignments>> C :: 175.971 CA :: 58.600 CB :: 33.137 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.973 HA :: 4.949 HB2 :: 2.794 HB3 :: 3.431 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.523 Ave N Shift Values>> N :: 120.17(4.64) 1.R68 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.59 R 0.36 G 0.04 C Shift Assignments>> C :: 175.646 CA :: 57.320 CB :: 26.797 CG :: 27.452 CD :: 42.675 CZ :: 159.537 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 :: 8.869 HA :: 4.465 HB2 :: 2.111 HB3 :: 2.210 HG2 :: 1.575 HG3 :: 1.732 HD2 :: 3.312 HD3 :: 3.372 HE :: 7.045 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 :: 118.924 NE :: 121.368(A) 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.C69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 I 0.18 W 0.15 K 0.1 E 0.09 Q 0.08 H 0.07 R 0.05 V 0.01 M 0.01 C Shift Assignments>> C :: 173.893 CA :: 59.852 CB :: 28.639 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.270 HA :: 4.459 HB2 :: 3.001 HB3 :: 3.177 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.729 Ave N Shift Values>> N :: 120.17(4.64) 1.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.34 K 0.08 Q 0.06 M 0.06 I 0.04 C Shift Assignments>> C :: 176.449 CA :: 57.438 CB :: 29.987 CG :: 36.144 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 :: 8.480 HA :: 4.029 HB2 :: 1.920 HB3 :: 2.004 HG2 :: 2.090 HG3 :: 2.334 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 :: 122.293 Ave N Shift Values>> N :: 120.67(3.48) 1.I71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.75 C 0.24 C Shift Assignments>> C :: 176.997 CA :: 62.414 CB :: 38.480 CG1 :: 27.410 CG2 :: 17.124 CD1 :: 13.623 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 :: 8.773 HA :: 4.057 HB :: 1.845 HG12 :: 0.971 HG13 :: 1.740 HG21 :: 0.932 HG22 :: 0.932 HG23 :: 0.932 HD11 :: 0.848 HD12 :: 0.848 HD13 :: 0.848 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 :: 126.218 Ave N Shift Values>> N :: 121.46(4.28) 1.K72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.37 R 0.15 C Shift Assignments>> C :: 176.626 CA :: 56.096 CB :: 33.019 CG :: 24.971 CD :: 28.533 CE :: 42.050 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.268 HA :: 4.474 HB2 :: 1.608 HB3 :: 1.844 HG2 :: 1.373 HG3 :: 1.486 HD2 :: 1.622 HD3 :: 1.622 HE2 :: 2.911 HE3 :: 2.972 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 129.164 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.13 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 170.711 CA :: 45.057 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.847 HA2 :: 4.211 HA3 :: 4.123 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.772 Ave N Shift Values>> N :: 109.67(3.87) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.61 C 0.38 C Shift Assignments>> C :: 173.764 CA :: 59.449 CB :: 71.966 CG2 :: 22.142 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 :: 8.089 HA :: 5.323 HB :: 3.978 HG21 :: 1.108 HG22 :: 1.108 HG23 :: 1.108 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 :: 109.163 Ave N Shift Values>> N :: 115.42(4.75) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 C 0.32 Q 0.09 E 0.04 C Shift Assignments>> CA :: 52.703 CB :: 32.455 CG :: 34.592 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 :: 8.898 HA :: 5.019 HB2 :: 1.807 HB3 :: 2.019 HG2 :: 2.226 HG3 :: 2.226 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 :: 121.040 Ave N Shift Values>> N :: 120.67(3.48) 1.P76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 176.590 CA :: 62.598 CB :: 32.205 CG :: 27.439 CD :: 50.965 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.898 HB2 :: 2.353 HB3 :: 1.963 HG2 :: 1.964 HG3 :: 2.139 HD2 :: 3.784 HD3 :: 3.839 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.I77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 G 0.31 A 0.02 C Shift Assignments>> C :: 174.689 CA :: 58.256 CB :: 43.981 CG1 :: 26.677 CG2 :: 20.851 CD1 :: 15.464 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 :: 7.844 HA :: 4.966 HB :: 1.618 HG12 :: 0.806 HG13 :: 1.052 HG21 :: 0.763 HG22 :: 0.763 HG23 :: 0.763 HD11 :: 0.575 HD12 :: 0.575 HD13 :: 0.575 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 :: 116.208 Ave N Shift Values>> N :: 121.46(4.28) 1.I78 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.54 C 0.44 C Shift Assignments>> C :: 174.690 CA :: 59.961 CB :: 41.490 CG1 :: 27.659 CG2 :: 17.401 CD1 :: 13.759 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 :: 8.084 HA :: 4.236 HB :: 0.541(S) HG12 :: 0.887 HG13 :: 1.204 HG21 :: 0.523 HG22 :: 0.523 HG23 :: 0.523 HD11 :: 0.626 HD12 :: 0.626 HD13 :: 0.626 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 :: 121.890 Ave N Shift Values>> N :: 121.46(4.28) 1.V79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 V 0.48 C Shift Assignments>> C :: 175.265 CA :: 61.073 CB :: 31.776 CG1 :: 22.097 CG2 :: 23.321 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 :: 8.875 HA :: 4.572 HB :: 2.049 HG11 :: 0.821 HG12 :: 0.821 HG13 :: 0.821 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 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 :: 126.642 Ave N Shift Values>> N :: 121.14(4.54) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.3 L 0.15 C 0.06 F 0.04 K 0.02 Y 0.02 C Shift Assignments>> CA :: 51.379 CB :: 40.943 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 :: 9.176 HA :: 5.179 HB2 :: 2.612 HB3 :: 2.715 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 :: 131.307 Ave N Shift Values>> N :: 120.65(3.86) 1.P81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.61 C 0.37 C Shift Assignments>> C :: 175.224 CA :: 62.488 CB :: 32.769 CG :: 27.541 CD :: 51.287 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.238 HB2 :: 2.293 HB3 :: 1.970 HG2 :: 1.828 HG3 :: 2.033 HD2 :: 3.725 HD3 :: 4.174 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.F82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.45 Y 0.37 C 0.16 C Shift Assignments>> CA :: 61.622 CB :: 40.352 CD2 :: 131.780 CE2 :: 130.493 CZ :: 128.812 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 :: 7.959 HA :: 3.946 HB2 :: 2.514 HB3 :: 2.788 HD1 :: 6.617 HD2 :: 6.617 HE1 :: 7.027 HE2 :: 7.027 HZ :: 7.118 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 :: 127.212 Ave N Shift Values>> N :: 120.45(4.18) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 76 #Clerical: 0 #Suspicious: 4 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 81 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 80 #Suspicious: 1 C Shift Results: #Consistent: 346 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 540 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 0 N Shift Results: #Consistent: 82 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.F26 HA = 2.370(S), Expected = 4.63, Std = 0.5700, ChiSquare = 7.3423e-05 1.F26 SRO Rule Break>> HA > HB2 : 0.995201919232307 1.F26 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.G61 HA2 = 2.733(S), Expected = 3.97, Std = 0.3700, ChiSquare = 8.2805e-04 1.G61 HA3 = 1.106(S), Expected = 3.90, Std = 0.3700, ChiSquare = 4.3077e-14 1.P65 HA = 2.585(S), Expected = 4.40, Std = 0.3300, ChiSquare = 3.7979e-08 1.P65 HB2 = 0.679(S), Expected = 2.08, Std = 0.3500, ChiSquare = 6.2582e-05 1.P65 HB3 = 0.557(S), Expected = 2.00, Std = 0.3600, ChiSquare = 6.1149e-05 1.R68 NE = 121.368(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00 1.I78 HB = 0.541(S), Expected = 1.78, Std = 0.2900, ChiSquare = 1.9337e-05