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 0.42 L 0.28 D 0.06 G 0.05 F 0.05 K 0.04 C 0.03 Y 0.03 C Shift Assignments>> CA :: 43.26604 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.95262 HA3 :: 3.95262 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 0.71 C 0.28 C Shift Assignments>> C :: 176.54184 CA :: 62.96824 CB :: 32.29896 CG :: 27.14257 CD :: 49.65717 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 :: 4.43106 HB2 :: 1.83464 HB3 :: 2.24445 HG2 :: 1.93833 HG3 :: 1.95842 HD2 :: 3.5361 HD3 :: 3.5361 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 0.38 W 0.35 C 0.26 C Shift Assignments>> C :: 174.59783 CA :: 55.72551 CB :: 29.49474 CD2 :: 120.12844 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 :: 8.65142 HA :: 4.64317 HB2 :: 3.15924 HB3 :: 3.15924 HD2 :: 7.19447 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 :: 119.52841 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 0.6 C 0.39 C Shift Assignments>> C :: 175.41895 CA :: 55.20738 CB :: 33.1579 CG :: 31.9051 CE :: 16.88806 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 :: 8.40256 HA :: 4.47437 HB2 :: 1.91437 HB3 :: 2.01589 HG2 :: 2.45787 HG3 :: 2.53035 HE1 :: 2.02445 HE2 :: 2.02445 HE3 :: 2.02445 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 :: 122.54147 Ave N Shift Values>> N :: 120.09(3.57) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.23 K 0.12 N 0.09 F 0.09 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 175.73375 CA :: 54.25858 CB :: 41.32346 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 :: 8.51287 HA :: 4.62495 HB2 :: 2.56166 HB3 :: 2.6303 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.33279 Ave N Shift Values>> N :: 120.65(3.86) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 HN Overlap>> 1.E28 1.E28 C Shift Assignments>> C :: 175.68612 CA :: 61.85521 CB :: 32.99714 CG1 :: 19.93253 CG2 :: 21.16445 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 :: 8.01069 HA :: 4.14537 HB :: 2.06044 HG11 :: 0.84155 HG12 :: 0.84155 HG13 :: 0.84155 HG21 :: 0.84873 HG22 :: 0.84873 HG23 :: 0.84873 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.76157 Ave N Shift Values>> N :: 121.14(4.54) 1.H7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.37 W 0.34 C 0.28 C Shift Assignments>> C :: 174.4559 CA :: 56.09692 CB :: 30.6242 CD2 :: 120.27575 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 :: 8.32344 HA :: 4.49927 HB2 :: 2.98968 HB3 :: 3.12946 HD2 :: 6.99469 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 :: 121.43039 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.39 R 0.08 C Shift Assignments>> C :: 174.44286 CA :: 55.89558 CB :: 33.98412 CG :: 24.77864 CD :: 29.25956 CE :: 41.97003 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 :: 8.51498 HA :: 4.3205 HB2 :: 1.30045 HB3 :: 1.42244 HG2 :: 0.98182 HG3 :: 1.14683 HD2 :: 1.13943 HD3 :: 1.26886 HE2 :: 2.52177 HE3 :: 2.62408 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.59074 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.47 R 0.02 G 0.01 C Shift Assignments>> C :: 176.37367 CA :: 54.57024 CB :: 35.48726 CG :: 23.83098 CD :: 29.28771 CE :: 41.98791 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 :: 8.38263 HA :: 5.17834 HB2 :: 1.59359 HB3 :: 1.71132 HG2 :: 1.28443 HG3 :: 1.59298 HD2 :: 1.55297 HD3 :: 1.71046 HE2 :: 2.94952 HE3 :: 2.94952 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.78686 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.15 W 0.15 R 0.14 E 0.14 H 0.13 Q 0.09 K 0.07 M 0.07 V 0.02 C Shift Assignments>> CA :: 57.95957 CB :: 30.73087 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.99905 HA :: 4.81575 HB2 :: 2.97725 HB3 :: 3.44066 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 :: 129.69777 Ave N Shift Values>> N :: 120.17(4.64) 1.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.2 C Shift Assignments>> C :: 177.21894 CA :: 64.20061 CB :: 32.321 CG :: 27.24263 CD :: 51.42651 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 :: 4.58235 HB2 :: 2.05419 HB3 :: 2.47079 HG2 :: 2.04914 HG3 :: 2.27902 HD2 :: 4.12684 HD3 :: 4.4559 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.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 C 0.28 R 0.22 G 0.07 C Shift Assignments>> C :: 176.49192 CA :: 55.14396 CB :: 43.24188 CG :: 27.55378 CD1 :: 23.04902 CD2 :: 26.04453 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 :: 9.34742 HA :: 4.4063 HB2 :: 0.92884 HB3 :: 0.92884 HG :: 1.39635 HD11 :: 0.74915 HD12 :: 0.74915 HD13 :: 0.74915 HD21 :: 0.78683 HD22 :: 0.78683 HD23 :: 0.78683 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 :: 121.84568 Ave N Shift Values>> N :: 121.86(3.9) 1.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 W 0.15 R 0.13 E 0.13 H 0.12 K 0.08 Q 0.07 M 0.06 V 0.04 HN Overlap>> 1.H56 1.H56 C Shift Assignments>> C :: 173.79244 CA :: 58.54145 CB :: 30.88905 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.87867 HA :: 4.9413 HB2 :: 2.83743 HB3 :: 3.34143 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 :: 119.50893 Ave N Shift Values>> N :: 120.17(4.64) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.37 K 0.12 Q 0.06 M 0.01 C Shift Assignments>> C :: 175.83085 CA :: 57.39883 CB :: 28.73681 CG :: 36.3118 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 :: 8.11201 HA :: 4.16393 HB2 :: 2.10831 HB3 :: 2.22446 HG2 :: 2.12753 HG3 :: 2.2263 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 :: 114.44298 Ave N Shift Values>> N :: 120.67(3.48) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.33 G 0.06 R 0.01 C Shift Assignments>> C :: 174.89975 CA :: 57.10464 CB :: 43.17028 CG :: 26.31917 CD1 :: 24.47389 CD2 :: 23.69598 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 :: 8.40331 HA :: 3.86797 HB2 :: 0.99559 HB3 :: 1.41234 HG :: 1.0078 HD11 :: 0.25698 HD12 :: 0.25698 HD13 :: 0.25698 HD21 :: 0.59527 HD22 :: 0.59527 HD23 :: 0.59527 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.33784 Ave N Shift Values>> N :: 121.86(3.9) 1.M16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 C 0.33 C Shift Assignments>> C :: 175.45746 CA :: 53.69905 CB :: 34.77865 CG :: 31.93809 CE :: 16.87597 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 :: 7.73833 HA :: 4.96434 HB2 :: 1.76767 HB3 :: 1.76767 HG2 :: 2.37068 HG3 :: 2.47883 HE1 :: 1.88932 HE2 :: 1.88932 HE3 :: 1.88932 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 :: 121.13785 Ave N Shift Values>> N :: 120.09(3.57) 1.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 Y 0.24 C 0.2 C Shift Assignments>> CA :: 55.5699 CB :: 39.80101 CD1 :: 131.93704 CE1 :: 130.32358 CZ :: 129.10295 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 :: 8.86791 HA :: 4.53377 HB2 :: 2.46528 HB3 :: 2.54725 HD1 :: 6.60038 HE1 :: 6.83548 HZ :: 6.47613 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 :: 122.41662 Ave N Shift Values>> N :: 120.45(4.18) 1.P18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.55 C 0.44 C Shift Assignments>> CA :: 61.59596 CB :: 31.06528 CG :: 27.53533 CD :: 50.47422 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 :: 4.55719 HB2 :: 2.03977 HB3 :: 2.41028 HG2 :: 2.14082 HG3 :: 2.14082 HD2 :: 3.51961 HD3 :: 3.75586 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.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 176.89947 CA :: 64.17264 CB :: 31.83011 CG :: 27.66427 CD :: 50.0527 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 :: 4.22124 HB2 :: 1.81991 HB3 :: 2.15403 HG2 :: 1.7407 HG3 :: 1.97244 HD2 :: 3.3243 HD3 :: 3.57672 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.N20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.16 Y 0.06 E 0.05 M 0.04 D 0.04 F 0.04 L 0.01 C Shift Assignments>> C :: 174.73742 CA :: 52.88413 CB :: 37.27063 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.32954 HA :: 4.5615 HB2 :: 2.82485 HB3 :: 2.95298 HD21 :: 6.87961 HD22 :: 7.59507 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 :: 113.73064 ND2 :: 112.85559 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 C Shift Assignments>> C :: 174.91583 CA :: 58.94115 CB :: 39.45416 CD1 :: 133.58597 CE1 :: 118.56842 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.66573 HA :: 4.20384 HB2 :: 2.73614 HB3 :: 3.28531 HD1 :: 6.9974 HE1 :: 6.55679 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.54831 Ave N Shift Values>> N :: 120.52(4.2) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.2 K 0.17 R 0.13 F 0.07 Y 0.05 C 0.04 N 0.02 C Shift Assignments>> C :: 176.53596 CA :: 54.92697 CB :: 42.32697 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 :: 7.83185 HA :: 4.26384 HB2 :: 2.31855 HB3 :: 2.45878 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 :: 126.19089 Ave N Shift Values>> N :: 120.65(3.86) 1.Q23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.24 R 0.18 Q 0.16 M 0.02 C Shift Assignments>> C :: 178.01088 CA :: 58.95463 CB :: 27.982 CG :: 32.63429 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 :: 8.89066 HA :: 3.99021 HB2 :: 1.99494 HB3 :: 2.22 HG2 :: 2.45957 HG3 :: 2.45957 HE21 :: 6.78401 HE22 :: 8.0322 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 :: 127.7937 NE2 :: 112.2364 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 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 :: 177.41877 CA :: 61.97493 CB :: 61.97502 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.47884 HA :: 4.29788 HB2 :: 3.94648 HB3 :: 3.94648 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 :: 115.54237 Ave N Shift Values>> N :: 116.28(3.52) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.38 R 0.21 C Shift Assignments>> C :: 180.06449 CA :: 58.30532 CB :: 31.67122 CG :: 25.13344 CD :: 28.40562 CE :: 42.08272 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 :: 7.73391 HA :: 4.17928 HB2 :: 1.77679 HB3 :: 1.9 HG2 :: 1.40799 HG3 :: 1.47334 HD2 :: 1.5279 HD3 :: 1.62285 HE2 :: 2.93784 HE3 :: 2.95148 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 :: 123.09935 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.43 Y 0.35 C 0.2 C Shift Assignments>> C :: 176.46888 CA :: 61.75863 CB :: 39.16274 CD2 :: 131.44226 CE2 :: 131.28799 CZ :: 129.67578 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 :: 8.41367 HA :: 3.85024 HB2 :: 2.77169 HB3 :: 3.2513 HD2 :: 6.4955 HE2 :: 7.12062 HZ :: 7.26168 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.74609 Ave N Shift Values>> N :: 120.45(4.18) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 E 0.38 K 0.08 Q 0.03 C Shift Assignments>> C :: 178.777 CA :: 59.61652 CB :: 28.68187 CG :: 36.44871 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 :: 8.49691 HA :: 3.74099 HB2 :: 2.05062 HB3 :: 2.15894 HG2 :: 2.4169 HG3 :: 2.66137 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 :: 118.95722 Ave N Shift Values>> N :: 120.67(3.48) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.42 K 0.06 Q 0.03 M 0.02 HN Overlap>> 1.V6 1.V6 C Shift Assignments>> C :: 179.24069 CA :: 59.24456 CB :: 29.75904 CG :: 36.32032 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 :: 7.96748 HA :: 3.9215 HB2 :: 2.07835 HB3 :: 2.16279 HG2 :: 2.16498 HG3 :: 2.41207 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 :: 118.81203 Ave N Shift Values>> N :: 120.67(3.48) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 W 0.45 H 0.01 C Shift Assignments>> C :: 178.48417 CA :: 60.35477 CB :: 27.06109 CD2 :: 128.34473 CE1 :: 140.2592 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.79052 HA :: 4.143 HB2 :: 3.34427 HB3 :: 3.4756 HD2 :: 7.10283 HE1 :: 7.81221 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 :: 118.11705 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 C Shift Assignments>> C :: 178.30281 CA :: 67.87486 CB :: 31.76682 CG1 :: 22.42421 CG2 :: 21.74307 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 :: 8.20199 HA :: 3.40829 HB :: 1.98159 HG11 :: 0.81236 HG12 :: 0.81236 HG13 :: 0.81236 HG21 :: 0.99039 HG22 :: 0.99039 HG23 :: 0.99039 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 :: 122.41596 Ave N Shift Values>> N :: 121.14(4.54) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.34 K 0.16 Q 0.12 M 0.01 C Shift Assignments>> C :: 178.07123 CA :: 58.02705 CB :: 28.77069 CG :: 35.66475 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 :: 7.96921 HA :: 3.72531 HB2 :: 1.89342 HB3 :: 1.89342 HG2 :: 2.01252 HG3 :: 2.30088 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 :: 115.74633 Ave N Shift Values>> N :: 120.67(3.48) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.85524 CA :: 60.64481 CB :: 62.81534 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.584 HA :: 4.22282 HB2 :: 3.85569 HB3 :: 3.8557 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 :: 115.84527 Ave N Shift Values>> N :: 116.28(3.52) 1.H33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.38 C 0.32 H 0.28 C Shift Assignments>> C :: 175.5242 CA :: 57.02554 CB :: 29.30339 CE1 :: 139.93689 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.28613 HA :: 4.44891 HB2 :: 3.00688 HB3 :: 3.09486 HD2 :: 6.77659 HE1 :: 7.90751 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 :: 118.63491 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.W34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 175.64398 CA :: 58.32397 CB :: 29.26231 CD1 :: 126.69646 CE3 :: 121.33689 CZ2 :: 114.55635 CZ3 :: 121.32062 CH2 :: 124.79462 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.94878 HA :: 4.33566 HB2 :: 3.15297 HB3 :: 3.15297 HD1 :: 7.23348 HE1 :: 10.03719 HE3 :: 7.35653 HZ2 :: 7.43282 HZ3 :: 6.92792 HH2 :: 7.15714 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 :: 121.21854 NE1 :: 128.65632 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.57 C 0.42 C Shift Assignments>> C :: 175.28638 CA :: 55.60557 CB :: 33.38526 CG :: 24.85066 CD :: 29.25541 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 :: 8.58085 HA :: 4.34035 HB2 :: 0.86379(S) HB3 :: 1.29529 HG2 :: 0.92634 HG3 :: 1.11475 HD2 :: 1.11321 HD3 :: 1.11321 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.87153 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 V 0.49 C Shift Assignments>> C :: 176.31976 CA :: 60.35489 CB :: 34.60686 CG1 :: 21.01248 CG2 :: 21.01248 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 :: 8.313 HA :: 4.93114 HB :: 1.93017 HG11 :: 0.86061 HG12 :: 0.86061 HG13 :: 0.86061 HG21 :: 0.87561 HG22 :: 0.87561 HG23 :: 0.87561 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 :: 122.38595 Ave N Shift Values>> N :: 121.14(4.54) 1.C37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.14 W 0.14 E 0.14 C 0.14 H 0.14 Q 0.1 M 0.07 K 0.07 V 0.01 C Shift Assignments>> CA :: 57.45979 CB :: 30.63815 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.16489 HA :: 4.90352 HB2 :: 3.05074 HB3 :: 3.49222 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 :: 130.37817 Ave N Shift Values>> N :: 120.17(4.64) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 176.93274 CA :: 64.21981 CB :: 32.31528 CG :: 27.22038 CD :: 51.51284 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 :: 4.58276 HB2 :: 2.09979 HB3 :: 2.47015 HG2 :: 2.0374 HG3 :: 2.29586 HD2 :: 4.25442 HD3 :: 4.39881 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.M39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 C 0.44 C Shift Assignments>> C :: 176.45353 CA :: 55.97079 CB :: 32.53895 CG :: 32.70068 CE :: 17.60149 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 :: 9.05403 HA :: 4.53412 HB2 :: 1.06806 HB3 :: 1.38387 HG2 :: 2.21597 HG3 :: 2.28419 HE1 :: 1.87779 HE2 :: 1.87779 HE3 :: 1.87779 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.18046 Ave N Shift Values>> N :: 120.09(3.57) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 W 0.12 R 0.12 K 0.12 M 0.1 H 0.1 E 0.1 V 0.06 Q 0.04 C Shift Assignments>> C :: 175.28798 CA :: 58.57031 CB :: 31.70077 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.0958 HA :: 5.02295 HB2 :: 2.67948 HB3 :: 3.4371 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 :: 118.41351 Ave N Shift Values>> N :: 120.17(4.64) 1.S41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.19281 CA :: 60.40106 CB :: 62.17673 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.91616 HA :: 4.29142 HB2 :: 3.9876 HB3 :: 4.13597 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 :: 113.63779 Ave N Shift Values>> N :: 116.28(3.52) 1.E42 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> E 0.37 C 0.35 K 0.12 Q 0.1 M 0.04 C Shift Assignments>> C :: 174.37334 CA :: 58.35034 CB :: 29.6524 CG :: 35.77433 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 :: 8.48255 HA :: 3.91936 HB2 :: 1.36434 HB3 :: 2.01286 HG2 :: 1.55991(S) HG3 :: 1.87818 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 :: 124.84864 Ave N Shift Values>> N :: 120.67(3.48) 1.Q43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.37 Q 0.25 C 0.24 E 0.07 K 0.05 C Shift Assignments>> C :: 175.25118 CA :: 54.3941 CB :: 31.22243 CG :: 34.07323 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 :: 8.04729 HA :: 5.04206 HB2 :: 1.7915 HB3 :: 1.90796 HG2 :: 2.13441 HG3 :: 2.32799 HE21 :: 6.42897 HE22 :: 7.09821 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 :: 122.06141 NE2 :: 110.93114 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.42 Y 0.41 C 0.15 C Shift Assignments>> CA :: 54.99434 CB :: 39.90839 CD2 :: 132.09672 CE2 :: 130.17949 CZ :: 128.56583 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 :: 9.31157 HA :: 4.67807 HB2 :: 2.3819 HB3 :: 2.45519 HD2 :: 6.6898 HE2 :: 6.79544 HZ :: 6.15298 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 :: 122.82653 Ave N Shift Values>> N :: 120.45(4.18) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 P 0.48 C Shift Assignments>> CA :: 61.21086 CB :: 30.88881 CG :: 27.43347 CD :: 50.39062 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.53097 HB2 :: 1.81223 HB3 :: 1.89117 HG2 :: 1.92064 HG3 :: 1.92064 HD2 :: 3.4579 HD3 :: 3.65626 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.P46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 176.6206 CA :: 64.45053 CB :: 31.89022 CG :: 27.54116 CD :: 49.44841 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 :: 4.16418 HB2 :: 1.74971 HB3 :: 2.12741 HG2 :: 1.45553 HG3 :: 1.74786 HD2 :: 2.43347(S) HD3 :: 3.15911 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.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.26 L 0.08 C 0.07 F 0.06 Y 0.06 C Shift Assignments>> C :: 175.83124 CA :: 52.88335 CB :: 39.55086 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 :: 8.02821 HA :: 4.47598 HB2 :: 2.5251 HB3 :: 2.77202 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 113.41067 Ave N Shift Values>> N :: 120.65(3.86) 1.Y48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.47 F 0.26 C 0.25 C Shift Assignments>> C :: 175.18863 CA :: 58.80867 CB :: 39.30716 CD2 :: 133.2412 CE2 :: 118.44448 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.81194 HA :: 4.20258 HB2 :: 2.75205 HB3 :: 3.15481 HD2 :: 7.02108 HE2 :: 6.58927 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 :: 122.52685 Ave N Shift Values>> N :: 120.52(4.2) 1.D49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.2 K 0.17 R 0.13 F 0.07 Y 0.05 C 0.04 N 0.02 C Shift Assignments>> C :: 176.99557 CA :: 54.87748 CB :: 42.30468 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 :: 8.0122 HA :: 4.30864 HB2 :: 2.48911 HB3 :: 2.53909 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 125.42633 Ave N Shift Values>> N :: 120.65(3.86) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.26 Q 0.16 R 0.15 M 0.03 C Shift Assignments>> C :: 177.77919 CA :: 58.91818 CB :: 28.25839 CG :: 32.61042 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 :: 8.87258 HA :: 3.98881 HB2 :: 1.99519 HB3 :: 2.23792 HG2 :: 2.48835 HG3 :: 2.48835 HE21 :: 6.82717 HE22 :: 8.07282 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 :: 126.95814 NE2 :: 112.10661 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.2 K 0.18 Q 0.18 R 0.02 C Shift Assignments>> C :: 179.00256 CA :: 59.1299 CB :: 28.37007 CG :: 35.00247 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 :: 8.42488 HA :: 4.15258 HB2 :: 2.09755 HB3 :: 2.21244 HG2 :: 2.36355 HG3 :: 2.45433 HE21 :: 6.86204 HE22 :: 7.68331 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 117.76746 NE2 :: 112.81404 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 179.25193 CA :: 66.53016 CB :: 31.61547 CG1 :: 22.54993 CG2 :: 22.49934 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 :: 7.86433 HA :: 3.56321 HB :: 2.05681 HG11 :: 0.9732 HG12 :: 0.9732 HG13 :: 0.9732 HG21 :: 1.02671 HG22 :: 1.02671 HG23 :: 1.02671 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 :: 122.14395 Ave N Shift Values>> N :: 121.14(4.54) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 C 0.22 Y 0.21 C Shift Assignments>> C :: 176.49681 CA :: 61.51698 CB :: 39.10329 CD1 :: 131.4958 CE1 :: 130.57228 CZ :: 129.67578 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 :: 8.29124 HA :: 3.7758 HB2 :: 2.79014 HB3 :: 3.13884 HD1 :: 6.58477 HE1 :: 7.13803 HZ :: 7.26152 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 :: 122.10437 Ave N Shift Values>> N :: 120.45(4.18) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 E 0.38 K 0.05 Q 0.01 C Shift Assignments>> C :: 179.45045 CA :: 59.84582 CB :: 28.96059 CG :: 36.84591 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 :: 8.61332 HA :: 3.69031 HB2 :: 2.04088 HB3 :: 2.13804 HG2 :: 2.38535 HG3 :: 2.69535 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 :: 118.75533 Ave N Shift Values>> N :: 120.67(3.48) 1.R55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.41 G 0.09 K 0.02 HN Overlap>> 1.N67 1.N67 C Shift Assignments>> C :: 178.90834 CA :: 59.15023 CB :: 29.84645 CG :: 27.76553 CD :: 43.5813 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 :: 8.00588 HA :: 4.00728 HB2 :: 1.88647 HB3 :: 1.95806 HG2 :: 1.62733 HG3 :: 1.78354 HD2 :: 3.14513 HD3 :: 3.20159 HE :: 7.22364 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.0235 NE :: 84.55975 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.H56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 W 0.44 H 0.02 HN Overlap>> 1.C13 1.C13 C Shift Assignments>> C :: 178.07751 CA :: 60.35683 CB :: 26.81747 CD2 :: 127.75251 CE1 :: 140.13688 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.9214 HA :: 4.11194 HB2 :: 3.23452 HB3 :: 3.52987 HD2 :: 6.91659 HE1 :: 7.94055 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 :: 119.51653 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 177.84493 CA :: 67.38817 CB :: 31.74857 CG1 :: 22.24847 CG2 :: 21.81885 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 :: 8.1308 HA :: 3.4444 HB :: 1.99864 HG11 :: 0.80743 HG12 :: 0.80743 HG13 :: 0.80743 HG21 :: 1.02345 HG22 :: 1.02345 HG23 :: 1.02345 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 :: 121.28015 Ave N Shift Values>> N :: 121.14(4.54) 1.Q58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.27 K 0.25 R 0.09 E 0.04 M 0.02 C Shift Assignments>> C :: 178.68988 CA :: 57.95103 CB :: 28.26028 CG :: 33.66814 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 :: 7.74464 HA :: 3.99795 HB2 :: 2.1261 HB3 :: 2.1261 HG2 :: 2.47153 HG3 :: 2.49614 HE21 :: 6.75171 HE22 :: 7.58724 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 115.27443 NE2 :: 112.46942 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T59 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 :: 176.28038 CA :: 65.18507 CB :: 69.18625 CG2 :: 21.42485 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.65791 HA :: 4.07774 HB :: 4.00197 HG1 :: 1.26989 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.27113 Ave N Shift Values>> N :: 115.42(4.75) 1.H60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.4 C 0.35 H 0.23 C Shift Assignments>> C :: 175.30742 CA :: 57.05515 CB :: 28.1858 CE1 :: 140.27162 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.22607 HA :: 4.36231 HB2 :: 2.8459 HB3 :: 2.91705 HD2 :: 6.77552 HE1 :: 7.91244 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.38713 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.4 F 0.39 C 0.2 C Shift Assignments>> C :: 175.79839 CA :: 57.75091 CB :: 39.56871 CZ :: 128.5171 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 :: 7.60145 HA :: 4.6475 HB2 :: 2.95893 HB3 :: 3.30802 HD1 :: 7.28831 HE1 :: 7.22827 HZ :: 6.77407 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 :: 118.10504 Ave N Shift Values>> N :: 120.45(4.18) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.23 K 0.13 F 0.11 Y 0.08 N 0.07 C 0.06 R 0.01 C Shift Assignments>> C :: 176.53087 CA :: 54.88789 CB :: 41.20987 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 :: 8.02072 HA :: 4.57731 HB2 :: 2.64012 HB3 :: 2.73596 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 :: 120.97857 Ave N Shift Values>> N :: 120.65(3.86) 1.Q63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 K 0.28 C 0.24 E 0.07 M 0.05 R 0.03 C Shift Assignments>> C :: 175.95492 CA :: 56.14722 CB :: 29.18442 CG :: 33.84739 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 :: 8.27383 HA :: 4.27122 HB2 :: 1.99493 HB3 :: 2.14189 HG2 :: 2.3744 HG3 :: 2.3744 HE21 :: 6.82114 HE22 :: 7.48643 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.04274 NE2 :: 112.55676 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.18 C 0.09 Y 0.09 F 0.09 L 0.05 C Shift Assignments>> C :: 175.15899 CA :: 53.64494 CB :: 38.85467 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.40569 HA :: 4.66762 HB2 :: 2.75537 HB3 :: 2.81803 HD21 :: 6.88103 HD22 :: 7.6458 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.1495 ND2 :: 113.08559 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V65 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 :: 175.83463 CA :: 62.52299 CB :: 32.58395 CG1 :: 21.14591 CG2 :: 20.43507 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 :: 7.90431 HA :: 4.03895 HB :: 2.0647 HG11 :: 0.85711 HG12 :: 0.85711 HG13 :: 0.85711 HG21 :: 0.884 HG22 :: 0.884 HG23 :: 0.884 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 :: 119.68407 Ave N Shift Values>> N :: 121.14(4.54) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.27 R 0.04 G 0.01 C Shift Assignments>> C :: 176.31587 CA :: 54.89876 CB :: 42.40442 CG :: 27.04214 CD1 :: 23.41313 CD2 :: 25.05238 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 :: 8.11475 HA :: 4.26743 HB2 :: 1.3814 HB3 :: 1.54489 HG :: 1.54195 HD11 :: 0.80901 HD12 :: 0.80901 HD13 :: 0.80901 HD21 :: 0.87727 HD22 :: 0.87727 HD23 :: 0.87727 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.81855 Ave N Shift Values>> N :: 121.86(3.9) 1.N67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.26 L 0.08 C 0.07 F 0.07 Y 0.06 HN Overlap>> 1.R55 1.R55 C Shift Assignments>> C :: 174.31606 CA :: 52.96448 CB :: 39.57611 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.05651 HA :: 4.63536 HB2 :: 2.59885 HB3 :: 2.69164 HD21 :: 6.81515 HD22 :: 7.51475 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.01186 ND2 :: 113.07689 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.3 C 0.15 D 0.1 L 0.08 N 0.03 C Shift Assignments>> C :: 174.60965 CA :: 57.39657 CB :: 39.7239 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 :: 8.20825 HA :: 4.65383 HB2 :: 2.90819 HB3 :: 3.22705 HD1 :: 7.23832 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 :: 121.18706 Ave N Shift Values>> N :: 120.45(4.18) 1.D69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 K 0.21 D 0.16 R 0.11 F 0.1 Y 0.07 C 0.05 N 0.01 C Shift Assignments>> CA :: 55.82695 CB :: 42.12595 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 :: 7.9694 HA :: 4.37476 HB2 :: 2.56352 HB3 :: 2.65793 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 :: 126.61022 Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 66 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 69 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 69 #Suspicious: 0 C Shift Results: #Consistent: 295 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 463 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 72 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K35 HB2 = 0.86379(S), Expected = 1.78, Std = 0.2500, ChiSquare = 2.4749e-04 1.E42 HG2 = 1.55991(S), Expected = 2.27, Std = 0.2100, ChiSquare = 7.2122e-04 1.P46 HD2 = 2.43347(S), Expected = 3.65, Std = 0.3500, ChiSquare = 5.0933e-04