Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.35 C 0.3 E 0.16 Q 0.15 K 0.01 C Shift Assignments>> C :: 172.52 CA :: 55.74 CB :: 34.8 CG :: 31.8 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> HA :: 4.17 HB2 :: 2.05 HB3 :: 2.31 HG2 :: 2.64 HG3 :: 2.75 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) 1.K2 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.97 G 0.01 C Shift Assignments>> C :: 176.15 CA :: 56.2 CB :: 34.07 CG :: 25.14 CD :: 24.34(S) CE :: 42.1 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 :: 9.1 HA :: 4.52 HB2 :: 1.89 HB3 :: 1.89 HG2 :: 1.53 HG3 :: 1.63 HD2 :: 1.35 HD3 :: 1.41 HE2 :: 3.05 HE3 :: 3.05 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 :: 122.88 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.47 C Shift Assignments>> C :: 175.75 CA :: 56.15 CB :: 33.79 CG :: 26.1 CD :: 29.61 CE :: 41.96 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 :: 8.79 HA :: 4.93 HB2 :: 1.64 HB3 :: 1.8 HG2 :: 1.39 HG3 :: 1.73 HD2 :: 1.61 HD3 :: 1.61 HE2 :: 2.86 HE3 :: 2.86 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.57 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.37 G 0.27 C 0.11 F 0.1 Y 0.06 D 0.04 K 0.01 C Shift Assignments>> C :: 175.13 CA :: 57.18 CB :: 44.12 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 :: 8.5 HA :: 5.48 HB2 :: 2.59 HB3 :: 2.79 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.54 Ave N Shift Values>> N :: 120.52(4.2) 1.T5 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Consistent H Shift Assignments>> H :: 10.38(S) 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 :: 123.55 Ave N Shift Values>> N :: 115.42(4.75) 1.C6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Y11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.42 C Shift Assignments>> C :: 173.95 CA :: 59.15 CB :: 39.81 CG1 :: 27.37 CG2 :: 17.07 CD1 :: 13.08 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 :: 6.15 HA :: 4.51 HB :: 1.04 HG12 :: 1.09 HG13 :: 1.7 HG21 :: 0.55 HG22 :: 0.55 HG23 :: 0.55 HD11 :: 0.89 HD12 :: 0.89 HD13 :: 0.89 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 :: 113.23 Ave N Shift Values>> N :: 121.46(4.28) 1.Y13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.26 C 0.17 I 0.1 D 0.04 L 0.03 N 0.02 E 0.02 C Shift Assignments>> C :: 172.96 CA :: 57.7 CB :: 38.82 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 :: 9.42 HA :: 3.97 HB2 :: 3.03 HB3 :: 3.03 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 :: 126.03 Ave N Shift Values>> N :: 120.52(4.2) 1.N14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 N 0.06 C 0.03 D 0.01 C Shift Assignments>> CA :: 47.65 CB :: 39.5 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 :: 8.19 HA :: 4.98 HB2 :: 2.29 HB3 :: 2.81 HD21 :: 7.05 HD22 :: 7.32 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 :: 126.8 ND2 :: 112.86 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> C :: 176.94 CA :: 64.33 CB :: 32.57 CG :: 27.87 CD :: 51.97 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 :: 3.99 HB2 :: 1.89 HB3 :: 2.57 HG2 :: 1.92 HG3 :: 2.15 HD2 :: 3.92 HD3 :: 3.92 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.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.36 I 0.14 K 0.07 Q 0.03 M 0.01 C Shift Assignments>> C :: 177.21 CA :: 58.74 CB :: 29.33 CG :: 36.43 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 :: 7.51 HA :: 3.77 HB2 :: 1.72 HB3 :: 1.8 HG2 :: 2.15 HG3 :: 2.21 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 :: 113.94 Ave N Shift Values>> N :: 120.67(3.48) 1.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 D 0.21 K 0.15 F 0.08 C 0.05 Y 0.05 G 0.02 N 0.01 C Shift Assignments>> C :: 177.92 CA :: 54.97 CB :: 42.8 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 :: 7.06 HA :: 4.6 HB2 :: 2.66 HB3 :: 2.66 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 :: 115.92 Ave N Shift Values>> N :: 120.65(3.86) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.2 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.21 CA :: 44.77 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.86 HA2 :: 3.48 HA3 :: 3.91 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.55 Ave N Shift Values>> N :: 109.67(3.87) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.22 L 0.18 F 0.07 C 0.05 Y 0.05 K 0.04 C Shift Assignments>> CA :: 53.17 CB :: 40.79 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 :: 8.48 HA :: 4.96 HB2 :: 2.86 HB3 :: 2.86 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 :: 117.67 Ave N Shift Values>> N :: 120.65(3.86) 1.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.87 C 0.12 C Shift Assignments>> C :: 179.64 CA :: 65.63 CB :: 32.1 CG :: 27.51 CD :: 50.71 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 :: 4.08 HB2 :: 2.29 HB3 :: 2.1 HG2 :: 2.02 HG3 :: 2.02 HD2 :: 3.76 HD3 :: 3.76 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.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.23 D 0.15 L 0.12 C 0.11 N 0.05 I 0.04 K 0.02 C Shift Assignments>> C :: 176.83 CA :: 56.65 CB :: 40.04 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 :: 9.31 HA :: 4.46 HB2 :: 2.63 HB3 :: 2.72 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 :: 120.51 Ave N Shift Values>> N :: 120.65(3.86) 1.N22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Suspicious PRTL>> N 0.47 D 0.26 L 0.07 C 0.06 F 0.05 Y 0.05 C Shift Assignments>> C :: 175.44 CA :: 52.47 CB :: 39.63 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 :: 7.75 HA :: 5.29 HB2 :: 3.15 HB3 :: 3.3 HD21 :: 7.26 HD22 :: 9.4(S) 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 :: 114.6 ND2 :: 120.22(S) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 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 :: 173.86 CA :: 46.2 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.67 HA2 :: 3.88 HA3 :: 4.23 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.14 Ave N Shift Values>> N :: 109.67(3.87) 1.V24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.42 C Shift Assignments>> C :: 175.81 CA :: 61.18 CB :: 31.63 CG1 :: 20.7 CG2 :: 21.59 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 :: 7.49 HA :: 4.2 HB :: 1.93 HG11 :: 0.73 HG12 :: 0.73 HG13 :: 0.73 HG21 :: 0.79 HG22 :: 0.79 HG23 :: 0.79 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 :: 121.74 Ave N Shift Values>> N :: 121.14(4.54) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.19 M 0.06 E 0.06 Y 0.04 F 0.03 D 0.02 K 0.01 C Shift Assignments>> CA :: 52.36 CB :: 36.82 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 :: 8.86 HA :: 4.73 HB2 :: 2.42 HB3 :: 2.73 HD21 :: 7.01 HD22 :: 7.68 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 :: 127.63 ND2 :: 113.3 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 176.19 CA :: 64.23 CB :: 31.46 CG :: 27.41 CD :: 50.98 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 :: 3.65 HB2 :: 1.73 HB3 :: 2.39 HG2 :: 1.96 HG3 :: 2.07 HD2 :: 3.59 HD3 :: 3.74 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.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.1 C 0.03 F 0.01 C Shift Assignments>> C :: 173.76 CA :: 45.25 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.64 HA2 :: 3.41 HA3 :: 4.13 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.68 Ave N Shift Values>> N :: 109.67(3.87) 1.T28 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 173.56 CA :: 68.81 CB :: 62.59(S) CG2 :: 21.11 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 :: 7.01 HA :: 3.76 HB :: 4.15 HG21 :: 1.09 HG22 :: 1.09 HG23 :: 1.09 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.13 Ave N Shift Values>> N :: 115.42(4.75) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 D 0.21 K 0.15 F 0.08 C 0.05 Y 0.05 G 0.02 N 0.01 C Shift Assignments>> C :: 176.92 CA :: 54.95 CB :: 42.8 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 :: 9.44 HA :: 4.6 HB2 :: 2.66 HB3 :: 2.66 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 :: 132.23 Ave N Shift Values>> N :: 120.65(3.86) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 I 0.23 Y 0.19 C 0.15 K 0.11 L 0.02 C Shift Assignments>> C :: 177.93 CA :: 61.17 CB :: 41.63 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 :: 9.54 HA :: 3.29 HB2 :: 2.27 HB3 :: 2.77 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 :: 128.59 Ave N Shift Values>> N :: 120.45(4.18) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.48 C Shift Assignments>> C :: 176.62 CA :: 58.35 CB :: 31.4 CG :: 24.35 CD :: 29.13 CE :: 42.01 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 :: 8.98 HA :: 3.83 HB2 :: 1.72 HB3 :: 1.8 HG2 :: 1.36 HG3 :: 1.41 HD2 :: 1.72 HD3 :: 1.72 HE2 :: 3.06 HE3 :: 3.06 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.42 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.27 K 0.17 F 0.08 Y 0.06 N 0.05 C 0.05 C Shift Assignments>> C :: 176.22 CA :: 54.48 CB :: 41.8 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 :: 7.74 HA :: 4.53 HB2 :: 2.51 HB3 :: 2.51 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 :: 116.98 Ave N Shift Values>> N :: 120.65(3.86) 1.I33 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> CA :: 64.31 CB :: 38.67 CG1 :: 27.87 CG2 :: 16.03 CD1 :: 12.3 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 :: 6.9 HA :: 3.66 HB :: 0.67(S) HG12 :: 0.12 HG13 :: 1.04 HG21 :: 0.36 HG22 :: 0.36 HG23 :: 0.36 HD11 :: -1.11(A) HD12 :: -1.11(A) HD13 :: -1.11(A) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.55 Ave N Shift Values>> N :: 121.46(4.28) 1.P34 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 :: 176.41 CA :: 63.61 CB :: 33.03 CG :: 27.82 CD :: 51.49 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 :: 4.35 HB2 :: 2.2 HB3 :: 2.49 HG2 :: 2.03 HG3 :: 2.2 HD2 :: 3.41 HD3 :: 3.85 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.D35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.19 L 0.16 D 0.15 K 0.1 C 0.09 I 0.03 N 0.02 C Shift Assignments>> C :: 176.24 CA :: 56.81 CB :: 40.75 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 :: 8.44 HA :: 4.3 HB2 :: 2.63 HB3 :: 2.74 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.3 Ave N Shift Values>> N :: 120.65(3.86) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.29 L 0.1 F 0.07 C 0.07 Y 0.06 C Shift Assignments>> C :: 175.88 CA :: 53.22 CB :: 39.81 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 :: 8.35 HA :: 4.7 HB2 :: 2.73 HB3 :: 3.01 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 :: 115.27 Ave N Shift Values>> N :: 120.65(3.86) 1.W37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 W 0.2 V 0.13 E 0.12 K 0.07 Q 0.05 M 0.04 I 0.04 P 0.02 C Shift Assignments>> C :: 175.8 CA :: 60.01 CB :: 30.91 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 :: 7.86 HA :: 4.63 HB2 :: 3.2 HB3 :: 3.2 HE1 :: 11.77 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 124.75 NE1 :: 131.23 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V38 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.17 V 0.11 C Shift Assignments>> CA :: 70.39(A) CB :: 37.5 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 :: 7.28 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 :: 122.86 Ave N Shift Values>> N :: 121.14(4.54) 1.C39 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P40 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L41 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C42 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.25 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.91 CA :: 44.56 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 6.9 HA2 :: 3.57 HA3 :: 4.39 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.01 Ave N Shift Values>> N :: 109.67(3.87) 1.K46 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.58 K 0.41 C Shift Assignments>> C :: 178.11 CA :: 60.29 CB :: 33.05 CG :: 26.03 CD :: 29.25 CE :: 41.46 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 :: 8.4 HA :: 4.09 HB2 :: 1.89 HB3 :: 1.89 HG2 :: 1.32 HG3 :: 1.88 HD2 :: 1.32 HD3 :: 1.43 HE2 :: 1.63(S) HE3 :: 2.29 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.95 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HE2 > HB2 : 0.9970) (HE2 > HB3 : 0.9957) (HE2 > HG3 : 0.9987) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 D 0.19 Y 0.16 F 0.15 C 0.11 L 0.07 I 0.01 C Shift Assignments>> C :: 176.46 CA :: 54.99 CB :: 39.08 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 :: 8.52 HA :: 4.36 HB2 :: 2.49 HB3 :: 2.49 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 :: 115.15 Ave N Shift Values>> N :: 120.65(3.86) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.36 C 0.25 K 0.21 W 0.07 E 0.03 Q 0.03 C Shift Assignments>> C :: 174.82 CA :: 53.66 CB :: 32.77 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 :: 7.19 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.14 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.27 C 0.17 I 0.1 D 0.04 L 0.03 N 0.02 E 0.01 C Shift Assignments>> C :: 176.59 CA :: 57.71 CB :: 38.91 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 :: 7.87 HA :: 3.98 HB2 :: 3.00 HB3 :: 3.09 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 :: 122.76 Ave N Shift Values>> N :: 120.45(4.18) 1.E50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 M 0.26 E 0.07 Q 0.01 C Shift Assignments>> C :: 174.98 CA :: 54.21 CB :: 34.02 CG :: 35.67 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 :: 10.06 HA :: 5.15 HB2 :: 2.31 HB3 :: 2.36 HG2 :: 2.61 HG3 :: 2.73 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 :: 119.81 Ave N Shift Values>> N :: 120.67(3.48) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.37 M 0.11 Q 0.03 K 0.03 I 0.02 C Shift Assignments>> C :: 176.37 CA :: 57.15 CB :: 30.65 CG :: 36.44 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.02 HA :: 3.45 HB2 :: 1.79 HB3 :: 1.79 HG2 :: 1.92 HG3 :: 1.99 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 125.27 Ave N Shift Values>> N :: 120.67(3.48) 1.V52 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 :: 175.97 CA :: 62.52 CB :: 32.52 CG1 :: 22.13 CG2 :: 21.19 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 :: 8.46 HA :: 4.22 HB :: 2.04 HG11 :: 1.09 HG12 :: 1.09 HG13 :: 1.09 HG21 :: 1.05 HG22 :: 1.05 HG23 :: 1.05 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.87 Ave N Shift Values>> N :: 121.14(4.54) 1.E53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.29 Q 0.12 K 0.11 M 0.08 I 0.02 C Shift Assignments>> C :: 175.39 CA :: 56.62 CB :: 30.00 CG :: 35.7 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 :: 8.78 HA :: 4.45 HB2 :: 2.05 HB3 :: 2.15 HG2 :: 2.37 HG3 :: 2.42 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 :: 128.29 Ave N Shift Values>> N :: 120.67(3.48) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.36 M 0.15 I 0.01 Q 0.01 C Shift Assignments>> CA :: 57.82 CB :: 31.52 CG :: 36.55 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 :: 8.12 HA :: 4.23 HB2 :: 1.94 HB3 :: 2.09 HG2 :: 2.24 HG3 :: 2.24 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 :: 128.23 Ave N Shift Values>> N :: 120.67(3.48) 2.FE21 Overall Status: Residue type FE2 not supported. ########################################################################### Overall Results: #Consistent: 47 #Clerical: 0 #Suspicious: 5 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 40 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 13 Shift Relative Order (SRO) Results: #Consistent: 53 #Suspicious: 1 C Shift Results: #Consistent: 147 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 1 H Shift Results: #Consistent: 228 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 3 N Shift Results: #Consistent: 40 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.K2 CD = 24.34(S), Expected = 28.96, Std = 1.0800, ChiSquare = 1.8877e-05 1.T5 H = 10.38(S), Expected = 8.24, Std = 0.6200, ChiSquare = 5.5725e-04 1.N22 HD22 = 9.4(S), Expected = 7.14, Std = 0.4900, ChiSquare = 3.9834e-06 1.N22 ND2 = 120.22(S), Expected = 112.75, Std = 2.2300, ChiSquare = 8.0877e-04 1.T28 Typing: Suspicious 1.T28 CB = 62.59(S), Expected = 69.73, Std = 1.6300, ChiSquare = 1.1848e-05 1.I33 HB = 0.67(S), Expected = 1.78, Std = 0.2900, ChiSquare = 1.2941e-04 1.I33 HD11 = -1.11(A), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7255e-10 1.I33 HD12 = -1.11(A), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7255e-10 1.I33 HD13 = -1.11(A), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7255e-10 1.V38 CA = 70.39(A), Expected = 62.49, Std = 2.8600, ChiSquare = 5.7407e-03 1.K46 HE2 = 1.63(S), Expected = 2.92, Std = 0.1900, ChiSquare = 1.1254e-11 1.K46 SRO Rule Break>> HE2 > HB2 : 0.997029997029997 1.K46 SRO Rule Break>> HE2 > HB3 : 0.995656220912194 1.K46 SRO Rule Break>> HE2 > HG3 : 0.998688524590164