Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H2 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 C Shift Assignments>> C :: 174.6 CA :: 56.1 CB :: 30.4 CD2 :: 119.9 CE1 :: 137.9 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> HA :: 4.69 HB2 :: 3.11 HB3 :: 3.15 HD2 :: 7.09 HE1 :: 8.09 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>> ND1 :: 206.7 NE2 :: 177.8 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 C 0.31 Q 0.06 C Shift Assignments>> CA :: 53.1 CB :: 32.1 CG :: 32.1 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 :: 8.42 HA :: 4.78 HB2 :: 1.92 HB3 :: 2.04 HG2 :: 2.50 HG3 :: 2.59 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 123.8 Ave N Shift Values>> N :: 120.09(3.57) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 177.0 CA :: 63.2 CB :: 32.1 CG :: 27.4 CD :: 50.7 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 :: 4.50 HB2 :: 1.96 HB3 :: 2.31 HG2 :: 1.99 HG3 :: 2.02 HD2 :: 3.69 HD3 :: 3.79 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.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.6 CA :: 61.6 CB :: 69.9 CG2 :: 21.7 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 :: 8.27 HA :: 4.38 HB :: 4.25 HG21 :: 1.23 HG22 :: 1.23 HG23 :: 1.23 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.5 Ave N Shift Values>> N :: 115.42(4.75) 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 :: 174.9 CA :: 58.3 CB :: 63.9 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.47 HA :: 4.50 HB2 :: 3.89 HB3 :: 3.94 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.2 Ave N Shift Values>> N :: 116.28(3.52) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.35 K 0.07 M 0.06 Q 0.05 I 0.05 C Shift Assignments>> C :: 176.9 CA :: 57.4 CB :: 30.0 CG :: 36.3 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 :: 8.61 HA :: 4.25 HB2 :: 1.95 HB3 :: 2.10 HG2 :: 2.28 HG3 :: 2.28 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.1 Ave N Shift Values>> N :: 120.67(3.48) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.35 M 0.08 K 0.06 Q 0.05 I 0.04 HN Overlap>> 1.C45 1.C45 C Shift Assignments>> C :: 176.1 CA :: 57.2 CB :: 30.2 CG :: 36.3 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 :: 8.39 HA :: 4.25 HB2 :: 1.95 HB3 :: 2.06 HG2 :: 2.27 HG3 :: 2.27 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.2 Ave N Shift Values>> N :: 120.67(3.48) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.23 K 0.12 N 0.09 F 0.09 Y 0.06 C 0.05 HN Overlap>> 1.C45 1.C45 C Shift Assignments>> C :: 175.3 CA :: 54.2 CB :: 41.3 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 :: 8.31 HA :: 4.69 HB2 :: 2.65 HB3 :: 2.84 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 :: 120.3 Ave N Shift Values>> N :: 120.65(3.86) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 G 0.25 C 0.18 A 0.04 C Shift Assignments>> C :: 175.9 CA :: 54.4 CB :: 44.3 CG :: 26.5 CD1 :: 24.8 CD2 :: 23.1 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 :: 7.75 HA :: 4.25 HB2 :: 1.14 HB3 :: 1.64 HG :: 1.55 HD11 :: 0.74 HD12 :: 0.74 HD13 :: 0.74 HD21 :: 0.60 HD22 :: 0.60 HD23 :: 0.60 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.8 Ave N Shift Values>> N :: 121.86(3.9) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 K 0.18 M 0.17 H 0.12 W 0.11 E 0.09 Q 0.06 V 0.03 C Shift Assignments>> CA :: 57.3 CB :: 32.1 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.66 HA :: 4.18 HB2 :: 2.81 HB3 :: 3.55 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 :: 123.9 Ave N Shift Values>> N :: 120.17(4.64) 1.P12 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 :: 174.9 CA :: 63.0 CB :: 31.3 CG :: 27.5 CD :: 51.0 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 :: 4.06 HB2 :: 2.13 HB3 :: 2.24 HG2 :: 1.97 HG3 :: 2.09 HD2 :: 3.92 HD3 :: 3.87 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.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 I 0.34 C Shift Assignments>> C :: 176.8 CA :: 62.2 CB :: 35.5 CG1 :: 26.7 CG2 :: 17.3 CD1 :: 10.1 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 :: 8.74 HA :: 3.93 HB :: 2.32 HG12 :: 0.62 HG13 :: 0.69 HG21 :: 0.48 HG22 :: 0.48 HG23 :: 0.48 HD11 :: -0.05 HD12 :: -0.05 HD13 :: -0.05 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 :: 121.3 Ave N Shift Values>> N :: 121.46(4.28) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.19 M 0.15 Q 0.11 W 0.09 H 0.08 V 0.06 E 0.06 C Shift Assignments>> C :: 175.7 CA :: 58.0 CB :: 32.7 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.74 HA :: 4.69 HB2 :: 2.72 HB3 :: 3.10 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 :: 116.2 Ave N Shift Values>> N :: 120.17(4.64) 1.Y15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.51 C 0.47 C Shift Assignments>> C :: 175.3 CA :: 60.5 CB :: 36.4 CD1 :: 133.1 CD2 :: 133.1 CE1 :: 118.3 CE2 :: 118.3 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 :: 8.28 HA :: 4.18 HB2 :: 2.92 HB3 :: 3.37 HD1 :: 6.93 HD2 :: 6.93 HE1 :: 6.78 HE2 :: 6.78 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 :: 121.7 Ave N Shift Values>> N :: 120.52(4.2) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 L 0.1 C 0.05 M 0.01 C Shift Assignments>> C :: 176.1 CA :: 52.5 CB :: 21.0 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.82 HA :: 4.64 HB1 :: 1.22 HB2 :: 1.22 HB3 :: 1.22 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.3 Ave N Shift Values>> N :: 123.23(3.54) 1.H17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.43 W 0.31 C 0.24 C Shift Assignments>> CA :: 52.7 CB :: 32.0 CD2 :: 121.9 CE1 :: 136.7 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 :: 7.29 HA :: 5.22 HB2 :: 3.15 HB3 :: 3.39 HD2 :: 7.74 HE1 :: 8.39 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 :: 116.7 ND1 :: 190.5 NE2 :: 178.4 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.64 C 0.35 C Shift Assignments>> C :: 176.8 CA :: 62.3 CB :: 32.4 CG :: 27.6 CD :: 50.8 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 :: 4.83 HB2 :: 1.97 HB3 :: 2.46 HG2 :: 2.09 HG3 :: 2.15 HD2 :: 3.79 HD3 :: 3.99 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.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 176.2 CA :: 64.1 CB :: 38.2 CG1 :: 28.9 CG2 :: 19.3 CD1 :: 13.3 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 :: 8.50 HA :: 3.27 HB :: 1.58 HG12 :: 0.72 HG13 :: 1.50 HG21 :: 0.62 HG22 :: 0.62 HG23 :: 0.62 HD11 :: 0.60 HD12 :: 0.60 HD13 :: 0.60 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.8 Ave N Shift Values>> N :: 121.46(4.28) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.6 CA :: 58.1 CB :: 64.3 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.10 HA :: 5.18 HB2 :: 3.95 HB3 :: 4.41 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 :: 117.0 Ave N Shift Values>> N :: 116.28(3.52) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 A 0.32 C 0.14 K 0.03 C Shift Assignments>> C :: 174.0 CA :: 51.3 CB :: 22.9 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.61 HA :: 5.54 HB1 :: 1.34 HB2 :: 1.34 HB3 :: 1.34 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.1 Ave N Shift Values>> N :: 123.23(3.54) 1.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 V 0.28 A 0.01 C Shift Assignments>> C :: 173.6 CA :: 58.7 CB :: 35.0 CG1 :: 20.2 CG2 :: 21.2 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.04 HA :: 4.68 HB :: 1.66 HG11 :: 0.96 HG12 :: 0.96 HG13 :: 0.96 HG21 :: 0.75 HG22 :: 0.75 HG23 :: 0.75 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 :: 118.4 Ave N Shift Values>> N :: 121.14(4.54) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.78 C 0.21 C Shift Assignments>> C :: 176.3 CA :: 52.9 CB :: 38.6 CD1 :: 131.9 CD2 :: 131.9 CE1 :: 130.6 CE2 :: 130.6 CZ :: 129.1 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 :: 8.66 HA :: 5.39 HB2 :: 3.43 HB3 :: 3.49 HD1 :: 7.22 HD2 :: 7.22 HE1 :: 7.37 HE2 :: 7.37 HZ :: 7.24 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 :: 128.3 Ave N Shift Values>> N :: 120.45(4.18) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 Q 0.41 C Shift Assignments>> CA :: 52.4 CB :: 28.5 CG :: 31.9 CD :: 179.7 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 :: 9.24 HA :: 5.05 HB2 :: 2.05 HB3 :: 2.05 HG2 :: 2.21 HG3 :: 2.38 HE21 :: 7.01 HE22 :: 6.67 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 :: 120.6 NE2 :: 110.2 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.93 P 0.05 A 0.01 C Shift Assignments>> C :: 178.8 CA :: 64.3 CB :: 35.3 CG :: 24.9 CD :: 50.5 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 :: 4.90 HB2 :: 2.24 HB3 :: 2.37 HG2 :: 1.84 HG3 :: 2.09 HD2 :: 3.52 HD3 :: 4.14 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.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.3 P 0.24 C 0.22 W 0.08 I 0.03 E 0.02 K 0.02 H 0.02 M 0.01 C Shift Assignments>> C :: 176.4 CA :: 61.9 CB :: 31.4 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.28 HA :: 4.41 HB2 :: 2.79 HB3 :: 3.04 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 :: 121.3 Ave N Shift Values>> N :: 120.17(4.64) 1.G27 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 :: 174.8 CA :: 46.1 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.73 HA2 :: 3.65 HA3 :: 3.92 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.6 Ave N Shift Values>> N :: 109.67(3.87) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 W 0.33 H 0.25 C Shift Assignments>> C :: 171.1 CA :: 60.1 CB :: 31.6 CD2 :: 118.9 CE1 :: 138.2 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 :: 8.19 HA :: 4.35 HB2 :: 3.23 HB3 :: 3.59 HD2 :: 7.07 HE1 :: 7.91 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.7 ND1 :: 217.3 NE2 :: 170.1 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K29 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.78 K 0.2 C Shift Assignments>> C :: 175.5 CA :: 55.3 CB :: 37.6 CG :: 24.5 CD :: 28.8 CE :: 41.5 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 :: 7.36 HA :: 4.76 HB2 :: 1.19 HB3 :: 1.69 HG2 :: 0.90 HG3 :: 1.06 HD2 :: 0.63(S) HD3 :: 0.74(S) HE2 :: 2.14(S) HE3 :: 2.14(S) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 113.2 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S30 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.79 S 0.2 C Shift Assignments>> C :: 174.9 CA :: 58.9 CB :: 67.5 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.15 HA :: 4.93 HB2 :: 4.20 HB3 :: 4.84(S) HG :: 4.66 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 110.4 Ave N Shift Values>> N :: 116.28(3.52) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 W 0.14 K 0.14 V 0.11 M 0.1 H 0.09 E 0.09 Q 0.04 C Shift Assignments>> C :: 177.5 CA :: 59.1 CB :: 31.9 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 10.21 HA :: 5.41 HB2 :: 2.97 HB3 :: 3.48 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 :: 121.0 Ave N Shift Values>> N :: 120.17(4.64) 1.K32 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 :: 176.9 CA :: 59.1 CB :: 32.5 CG :: 25.4 CD :: 29.0 CE :: 42.0 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 :: 7.95 HA :: 3.89 HB2 :: 1.83 HB3 :: 1.83 HG2 :: 1.46 HG3 :: 1.56 HD2 :: 1.70 HD3 :: 1.70 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 :: 122.8 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.62 A 0.25 I 0.07 C 0.03 C Shift Assignments>> C :: 181.5 CA :: 55.9 CB :: 18.1 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.17 HA :: 4.13 HB1 :: 1.49 HB2 :: 1.49 HB3 :: 1.49 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.1 Ave N Shift Values>> N :: 123.23(3.54) 1.C34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.54 C 0.15 V 0.15 P 0.12 W 0.01 C Shift Assignments>> C :: 179.7 CA :: 66.2 CB :: 29.0 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.17 HA :: 3.97 HB2 :: 2.76 HB3 :: 2.92 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 :: 120.2 Ave N Shift Values>> N :: 120.17(4.64) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 I 0.43 C Shift Assignments>> C :: 175.9 CA :: 60.2 CB :: 36.5 CG1 :: 29.2 CG2 :: 19.3 CD1 :: 13.2 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 :: 7.39 HA :: 4.46 HB :: 2.15 HG12 :: 0.80 HG13 :: 1.01 HG21 :: 1.10 HG22 :: 1.10 HG23 :: 1.10 HD11 :: 0.06 HD12 :: 0.06 HD13 :: 0.06 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.1 Ave N Shift Values>> N :: 121.46(4.28) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 N 0.38 D 0.03 C Shift Assignments>> C :: 178.4 CA :: 56.2 CB :: 37.5 CG :: 175.7 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 :: 8.41 HA :: 4.39 HB2 :: 2.70 HB3 :: 2.91 HD21 :: 7.44 HD22 :: 6.77 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 122.9 ND2 :: 109.9 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 Q 0.44 E 0.07 C Shift Assignments>> C :: 178.9 CA :: 58.6 CB :: 28.5 CG :: 33.8 CD :: 180.0 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 :: 7.84 HA :: 4.12 HB2 :: 2.18 HB3 :: 2.22 HG2 :: 2.46 HG3 :: 2.46 HE21 :: 7.45 HE22 :: 6.86 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 :: 117.6 NE2 :: 111.8 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 W 0.24 H 0.23 C Shift Assignments>> C :: 177.9 CA :: 60.2 CB :: 32.2 CD2 :: 118.0 CE1 :: 138.4 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 :: 8.02 HA :: 4.39 HB2 :: 3.18 HB3 :: 3.25 HD2 :: 6.37 HE1 :: 7.81 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 :: 121.5 NE2 :: 168.2 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.32 A 0.1 C Shift Assignments>> C :: 177.7 CA :: 55.4 CB :: 41.1 CG :: 26.5 CD1 :: 26.3 CD2 :: 22.0 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 :: 8.33 HA :: 4.68 HB2 :: 1.59 HB3 :: 1.76 HG :: 1.73 HD11 :: 0.72 HD12 :: 0.72 HD13 :: 0.72 HD21 :: 0.66 HD22 :: 0.66 HD23 :: 0.66 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.1 Ave N Shift Values>> N :: 121.86(3.9) 1.M40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.38 Q 0.08 K 0.02 C Shift Assignments>> C :: 177.5 CA :: 58.4 CB :: 32.2 CG :: 31.9 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 :: 7.31 HA :: 4.20 HB2 :: 2.06 HB3 :: 2.14 HG2 :: 2.65 HG3 :: 2.91 HE1 :: 2.09 HE2 :: 2.09 HE3 :: 2.09 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.4 Ave N Shift Values>> N :: 120.09(3.57) 1.N41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.51 N 0.39 C 0.08 C Shift Assignments>> C :: 173.3 CA :: 53.0 CB :: 41.4 CG :: 177.2 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 :: 7.27 HA :: 4.96 HB2 :: 2.55 HB3 :: 2.80 HD21 :: 7.73 HD22 :: 6.92 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 :: 111.6 ND2 :: 114.3 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N42 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.49 N 0.39 C 0.09 G 0.01 C Shift Assignments>> C :: 173.2 CA :: 52.4 CB :: 41.9 CG :: 176.8 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 :: 7.63 HA :: 4.79 HB2 :: 1.55(S) HB3 :: 2.21 HD21 :: 7.37 HD22 :: 7.02 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 :: 117.8 ND2 :: 117.3 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.59 C 0.38 C Shift Assignments>> C :: 175.3 CA :: 55.0 CB :: 34.0 CG :: 24.5 CD :: 29.0 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 :: 8.51 HA :: 4.49 HB2 :: 1.68 HB3 :: 1.95 HG2 :: 1.35 HG3 :: 1.35 HD2 :: 1.60 HD3 :: 1.66 HE2 :: 2.99 HE3 :: 2.99 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 :: 115.4 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 D 0.3 G 0.13 C 0.06 N 0.05 K 0.05 F 0.03 Y 0.01 C Shift Assignments>> C :: 174.0 CA :: 51.7 CB :: 42.9 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 :: 8.18 HA :: 4.87 HB2 :: 2.28 HB3 :: 2.36 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 :: 118.1 Ave N Shift Values>> N :: 120.65(3.86) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 V 0.24 W 0.12 K 0.07 P 0.07 E 0.06 H 0.05 M 0.04 Q 0.02 I 0.01 HN Overlap>> 1.E8 1.D9 1.E8 1.D9 C Shift Assignments>> C :: 177.1 CA :: 60.6 CB :: 31.8 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.34 HA :: 3.63 HB2 :: 3.14 HB3 :: 3.31 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 :: 120.3 Ave N Shift Values>> N :: 120.17(4.64) 1.F46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 C Shift Assignments>> C :: 175.6 CA :: 58.5 CB :: 39.4 CD1 :: 131.3 CD2 :: 131.3 CE1 :: 131.4 CE2 :: 131.4 CZ :: 129.5 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 :: 6.05 HA :: 3.92 HB2 :: 1.98 HB3 :: 2.11 HD1 :: 6.25 HD2 :: 6.25 HE1 :: 7.08 HE2 :: 7.08 HZ :: 7.10 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 :: 125.4 Ave N Shift Values>> N :: 120.45(4.18) 1.F47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 C Shift Assignments>> C :: 177.1 CA :: 59.4 CB :: 39.3 CD1 :: 132.3 CD2 :: 132.3 CE1 :: 131.5 CE2 :: 131.5 CZ :: 130.1 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 :: 9.69 HA :: 4.49 HB2 :: 2.22 HB3 :: 2.85 HD1 :: 7.29 HD2 :: 7.29 HE1 :: 7.47 HE2 :: 7.47 HZ :: 7.14 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.4 Ave N Shift Values>> N :: 120.45(4.18) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.19 M 0.15 Q 0.11 W 0.09 H 0.08 V 0.06 E 0.06 C Shift Assignments>> C :: 175.6 CA :: 58.1 CB :: 32.7 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.38 HA :: 5.09 HB2 :: 2.84 HB3 :: 3.59 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 :: 117.3 Ave N Shift Values>> N :: 120.17(4.64) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 K 0.29 L 0.03 G 0.01 C Shift Assignments>> C :: 174.9 CA :: 58.1 CB :: 28.9 CG :: 25.1 CD :: 28.5 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 :: 8.01 HA :: 4.14 HB2 :: 2.14 HB3 :: 2.14 HG2 :: 1.29 HG3 :: 1.39 HD2 :: 1.63 HD3 :: 1.63 HE2 :: 2.95 HE3 :: 2.95 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 :: 117.1 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 174.9 CA :: 63.7 CB :: 68.8 CG2 :: 21.3 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 :: 8.08 HA :: 4.38 HB :: 4.06 HG1 :: 5.56 HG21 :: 1.41 HG22 :: 1.41 HG23 :: 1.41 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.4 Ave N Shift Values>> N :: 115.42(4.75) 1.T51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 174.3 CA :: 65.2 CB :: 68.9 CG2 :: 22.3 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 :: 8.85 HA :: 4.09 HB :: 3.97 HG21 :: 1.14 HG22 :: 1.14 HG23 :: 1.14 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 :: 126.0 Ave N Shift Values>> N :: 115.42(4.75) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 176.2 CA :: 61.7 CB :: 38.9 CG1 :: 28.9 CG2 :: 17.8 CD1 :: 14.3 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 :: 8.34 HA :: 4.24 HB :: 1.54 HG12 :: 1.02 HG13 :: 1.67 HG21 :: 0.81 HG22 :: 0.81 HG23 :: 0.81 HD11 :: 0.27 HD12 :: 0.27 HD13 :: 0.27 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 :: 129.1 Ave N Shift Values>> N :: 121.46(4.28) 1.V53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.19 C Shift Assignments>> C :: 176.4 CA :: 63.9 CB :: 32.5 CG1 :: 21.0 CG2 :: 21.6 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.42 HA :: 4.11 HB :: 2.00 HG11 :: 0.95 HG12 :: 0.95 HG13 :: 0.95 HG21 :: 0.98 HG22 :: 0.98 HG23 :: 0.98 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 :: 128.9 Ave N Shift Values>> N :: 121.14(4.54) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.2 CA :: 57.6 CB :: 65.2 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.92 HA :: 4.65 HB2 :: 3.85 HB3 :: 3.89 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 :: 113.1 Ave N Shift Values>> N :: 116.28(3.52) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 C Shift Assignments>> C :: 175.6 CA :: 61.9 CB :: 34.0 CG1 :: 22.7 CG2 :: 22.0 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 :: 8.43 HA :: 4.79 HB :: 1.98 HG11 :: 1.04 HG12 :: 1.04 HG13 :: 1.04 HG21 :: 0.89 HG22 :: 0.89 HG23 :: 0.89 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 :: 121.2 Ave N Shift Values>> N :: 121.14(4.54) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 C 0.39 E 0.17 Q 0.03 C Shift Assignments>> C :: 175.9 CA :: 53.8 CB :: 32.5 CG :: 35.9 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 :: 9.31 HA :: 4.84 HB2 :: 1.97 HB3 :: 2.19 HG2 :: 2.28 HG3 :: 2.28 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 :: 126.9 Ave N Shift Values>> N :: 120.67(3.48) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.23 K 0.16 F 0.12 Y 0.09 C 0.06 N 0.05 C Shift Assignments>> C :: 175.7 CA :: 55.3 CB :: 41.3 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 :: 8.72 HA :: 4.85 HB2 :: 2.60 HB3 :: 2.75 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.9 Ave N Shift Values>> N :: 120.65(3.86) 1.W58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.51 C 0.48 C Shift Assignments>> C :: 174.3 CA :: 57.2 CB :: 31.4 CD1 :: 126.7 CE3 :: 120.7 CZ2 :: 114.1 CZ3 :: 121.9 CH2 :: 124.3 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 :: 7.91 HA :: 4.64 HB2 :: 2.77 HB3 :: 2.77 HD1 :: 7.06 HE1 :: 10.13 HE3 :: 7.29 HZ2 :: 7.41 HZ3 :: 7.07 HH2 :: 7.16 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 :: 123.4 NE1 :: 129.3 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.33 C 0.3 E 0.25 Q 0.09 K 0.01 C Shift Assignments>> C :: 174.2 CA :: 55.0 CB :: 31.6 CG :: 35.5 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 :: 7.62 HA :: 4.11 HB2 :: 1.69 HB3 :: 1.82 HG2 :: 2.00 HG3 :: 2.00 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 :: 125.3 Ave N Shift Values>> N :: 120.67(3.48) 1.K60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.52 C 0.46 C Shift Assignments>> C :: 176.0 CA :: 56.7 CB :: 32.8 CG :: 24.5 CD :: 29.3 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 :: 7.86 HA :: 3.71 HB2 :: 1.62 HB3 :: 1.69 HG2 :: 1.36 HG3 :: 1.36 HD2 :: 1.69 HD3 :: 1.69 HE2 :: 2.99 HE3 :: 2.99 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 :: 122.7 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G61 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>> CA :: 46.0 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.90 HA2 :: 3.70 HA3 :: 3.70 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.7 Ave N Shift Values>> N :: 109.67(3.87) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 58 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 60 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 61 #Suspicious: 0 C Shift Results: #Consistent: 268 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 403 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 68 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K29 HD2 = 0.63(S), Expected = 1.61, Std = 0.2200, ChiSquare = 8.4071e-06 1.K29 HD3 = 0.74(S), Expected = 1.60, Std = 0.2200, ChiSquare = 9.2644e-05 1.K29 HE2 = 2.14(S), Expected = 2.92, Std = 0.1900, ChiSquare = 4.0385e-05 1.K29 HE3 = 2.14(S), Expected = 2.91, Std = 0.2000, ChiSquare = 1.1812e-04 1.S30 HB3 = 4.84(S), Expected = 3.85, Std = 0.2700, ChiSquare = 2.4573e-04 1.N42 HB2 = 1.55(S), Expected = 2.81, Std = 0.3100, ChiSquare = 4.8132e-05