Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.29 L 0.24 K 0.13 F 0.08 N 0.07 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 175.81 CA :: 54.38 CB :: 41.43 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> HA :: 4.86 HB2 :: 2.72 HB3 :: 2.56 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 175.60 CA :: 61.93 CB :: 33.04 CG1 :: 21.54 CG2 :: 20.65 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 :: 8.27 HA :: 4.15 HB :: 1.91 HG11 :: 0.81 HG12 :: 0.81 HG13 :: 0.81 HG21 :: 0.82 HG22 :: 0.82 HG23 :: 0.82 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 :: 120.05 Ave N Shift Values>> N :: 121.14(4.54) 1.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.35 M 0.14 K 0.05 I 0.01 C Shift Assignments>> C :: 175.75 CA :: 56.22 CB :: 30.50 CG :: 36.14 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 :: 8.38 HA :: 4.23 HB2 :: 1.90 HB3 :: 1.83 HG2 :: 2.16 HG3 :: 2.05 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 :: 124.08 Ave N Shift Values>> N :: 120.67(3.48) 1.F5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.41 F 0.38 C 0.19 C Shift Assignments>> C :: 174.83 CA :: 57.77 CB :: 39.76 CD1 :: 130.76 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 :: 8.31 HA :: 4.56 HB2 :: 2.99 HB3 :: 2.99 HD1 :: 7.19 HD2 :: 7.19 HE1 :: 7.27 HE2 :: 7.27 HZ :: 7.09 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 :: 122.85 Ave N Shift Values>> N :: 120.45(4.18) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 C 0.36 R 0.09 C Shift Assignments>> C :: 174.55 CA :: 55.37 CB :: 33.44 CG :: 24.71 CD :: 28.82 CE :: 41.91 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 :: 8.04 HA :: 4.25 HB2 :: 1.73 HB3 :: 1.62 HG2 :: 1.36 HG3 :: 1.36 HD2 :: 1.62 HD3 :: 1.62 HE2 :: 2.93 HE3 :: 2.93 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 :: 125.69 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 E 0.17 R 0.16 H 0.14 K 0.08 V 0.07 M 0.06 I 0.03 C Shift Assignments>> C :: 175.75 CA :: 59.15 CB :: 30.75 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 :: 4.18 HB2 :: 3.05 HB3 :: 2.89 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 :: 125.60 Ave N Shift Values>> N :: 120.17(4.64) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 175.30 CA :: 61.45 CB :: 69.45 CG2 :: 22.18 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 :: 8.74 HA :: 4.38 HB :: 4.38 HG21 :: 1.15 HG22 :: 1.15 HG23 :: 1.15 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 :: 114.74 Ave N Shift Values>> N :: 115.42(4.75) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.17 H 0.15 M 0.14 K 0.14 E 0.14 V 0.03 C Shift Assignments>> C :: 173.85 CA :: 57.49 CB :: 31.45 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.08 HA :: 4.39 HB2 :: 3.23 HB3 :: 2.97 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 :: 123.52 Ave N Shift Values>> N :: 120.17(4.64) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 173.89 CA :: 57.17 CB :: 65.68 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.39 HA :: 4.46 HB2 :: 4.17 HB3 :: 4.06 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 :: 107.92 Ave N Shift Values>> N :: 116.28(3.52) 1.R11 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 R 0.28 K 0.09 G 0.04 C Shift Assignments>> C :: 178.04 CA :: 60.40 CB :: 29.51 CG :: 28.58 CD :: 42.85 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 :: 9.19 HA :: 3.21 HB2 :: 1.81 HB3 :: 1.73 HG2 :: 1.62 HG3 :: 1.60 HD2 :: 3.24 HD3 :: 3.15 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 :: 123.66 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (HA > HD2 : 0.9912) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.4 C 0.37 E 0.19 K 0.02 C Shift Assignments>> C :: 178.78 CA :: 60.19 CB :: 28.65 CG :: 37.08 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 :: 8.69 HA :: 3.94 HB2 :: 1.98 HB3 :: 1.89 HG2 :: 2.37 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 :: 118.07 Ave N Shift Values>> N :: 120.67(3.48) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.41 G 0.06 K 0.05 C Shift Assignments>> C :: 180.51 CA :: 59.01 CB :: 29.87 CG :: 27.96 CD :: 43.33 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 :: 7.90 HA :: 4.07 HB2 :: 1.75 HB3 :: 1.73 HG2 :: 1.65 HG3 :: 1.56 HD2 :: 3.16 HD3 :: 3.11 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 :: 120.12 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.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.52 I 0.36 C 0.1 C Shift Assignments>> C :: 175.80 CA :: 63.72 CB :: 26.64 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.68 HA :: 3.97 HB2 :: 3.09 HB3 :: 3.09 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 :: 119.05 Ave N Shift Values>> N :: 120.17(4.64) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.36 I 0.03 C 0.02 C Shift Assignments>> C :: 179.13 CA :: 55.06 CB :: 17.83 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.50 HA :: 3.48 HB1 :: 1.48 HB2 :: 1.48 HB3 :: 1.48 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.99 Ave N Shift Values>> N :: 123.23(3.54) 1.D16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.22 D 0.13 L 0.13 C 0.11 K 0.05 I 0.04 N 0.02 C Shift Assignments>> C :: 178.92 CA :: 57.10 CB :: 40.41 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 :: 7.69 HA :: 4.23 HB2 :: 2.71 HB3 :: 2.56 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 :: 116.79 Ave N Shift Values>> N :: 120.65(3.86) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.44 I 0.02 C 0.01 C Shift Assignments>> C :: 180.81 CA :: 54.46 CB :: 17.64 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.41 HA :: 4.10 HB1 :: 1.45 HB2 :: 1.45 HB3 :: 1.45 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.15 Ave N Shift Values>> N :: 123.23(3.54) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.39 R 0.02 C Shift Assignments>> C :: 179.06 CA :: 57.62 CB :: 41.94 CG :: 27.10 CD1 :: 24.94 CD2 :: 24.28 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 :: 8.01 HA :: 3.81 HB2 :: 1.66 HB3 :: 1.19 HG :: 1.42 HD11 :: 0.09 HD12 :: 0.09 HD13 :: 0.09 HD21 :: 0.55 HD22 :: 0.55 HD23 :: 0.55 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 :: 120.28 Ave N Shift Values>> N :: 121.86(3.9) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.4 R 0.14 HN Overlap>> 1.E56 1.E56 C Shift Assignments>> C :: 176.96 CA :: 58.88 CB :: 32.71 CG :: 25.74 CD :: 29.56 CE :: 41.93 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 :: 7.67 HA :: 3.86 HB2 :: 1.93 HB3 :: 1.86 HG2 :: 1.55 HG3 :: 1.41 HD2 :: 1.69 HD3 :: 1.69 HE2 :: 2.97 HE3 :: 2.92 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 116.98 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T20 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 :: 175.12 CA :: 61.85 CB :: 69.41 CG2 :: 21.79 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 :: 7.31 HA :: 4.29 HB :: 4.36 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 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 :: 106.39 Ave N Shift Values>> N :: 115.42(4.75) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 C 0.17 A 0.08 R 0.01 C Shift Assignments>> CA :: 53.47 CB :: 41.72 CG :: 26.66 CD1 :: 25.62 CD2 :: 22.94 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 :: 7.02 HA :: 4.47 HB2 :: 1.62 HB3 :: 1.24 HG :: 1.82 HD11 :: 0.79 HD12 :: 0.79 HD13 :: 0.79 HD21 :: 0.82 HD22 :: 0.82 HD23 :: 0.82 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 :: 123.57 Ave N Shift Values>> N :: 121.86(3.9) 1.P22 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 :: 177.94 CA :: 62.68 CB :: 32.42 CG :: 28.04 CD :: 50.54 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 :: 4.48 HB2 :: 2.48 HB3 :: 1.89 HG2 :: 2.14 HG3 :: 2.08 HD2 :: 3.94 HD3 :: 3.60 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.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.27 C 0.12 L 0.08 I 0.08 D 0.07 K 0.03 N 0.01 C Shift Assignments>> C :: 177.77 CA :: 57.88 CB :: 40.19 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 :: 8.73 HA :: 4.07 HB2 :: 2.63 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 :: 124.83 Ave N Shift Values>> N :: 120.65(3.86) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.31 I 0.22 K 0.08 C Shift Assignments>> C :: 179.07 CA :: 59.42 CB :: 28.70 CG :: 36.21 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 :: 9.30 HA :: 4.08 HB2 :: 2.00 HB3 :: 2.00 HG2 :: 2.32 HG3 :: 2.32 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 :: 115.92 Ave N Shift Values>> N :: 120.67(3.48) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.38 I 0.08 K 0.07 M 0.04 C Shift Assignments>> C :: 178.40 CA :: 58.49 CB :: 29.92 CG :: 36.12 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 :: 7.20 HA :: 4.17 HB2 :: 2.09 HB3 :: 2.04 HG2 :: 2.27 HG3 :: 2.20 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 :: 119.59 Ave N Shift Values>> N :: 120.67(3.48) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.82 C 0.17 C Shift Assignments>> C :: 177.41 CA :: 66.17 CB :: 32.04 CG1 :: 21.99 CG2 :: 23.98 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 :: 7.37 HA :: 3.46 HB :: 1.96 HG11 :: 0.81 HG12 :: 0.81 HG13 :: 0.81 HG21 :: 0.85 HG22 :: 0.85 HG23 :: 0.85 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 :: 119.27 Ave N Shift Values>> N :: 121.14(4.54) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.27 C 0.13 D 0.08 L 0.08 I 0.07 N 0.02 K 0.01 C Shift Assignments>> C :: 179.45 CA :: 57.61 CB :: 39.91 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 :: 8.61 HA :: 4.28 HB2 :: 2.61 HB3 :: 2.57 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 :: 118.71 Ave N Shift Values>> N :: 120.65(3.86) 1.S28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.49 CA :: 61.64 CB :: 62.92 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.64 HA :: 4.24 HB2 :: 3.98 HB3 :: 3.98 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 :: 115.09 Ave N Shift Values>> N :: 116.28(3.52) 1.I29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 178.96 CA :: 64.46 CB :: 38.21 CG1 :: 28.29 CG2 :: 18.64 CD1 :: 13.77 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 :: 7.68 HA :: 3.91 HB :: 1.83 HG12 :: 1.78 HG13 :: 1.13 HG21 :: 0.93 HG22 :: 0.93 HG23 :: 0.93 HD11 :: 0.82 HD12 :: 0.82 HD13 :: 0.82 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 :: 122.68 Ave N Shift Values>> N :: 121.46(4.28) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.44 R 0.03 C Shift Assignments>> C :: 179.68 CA :: 57.73 CB :: 41.72 CG :: 26.68 CD1 :: 23.08 CD2 :: 25.65 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 :: 8.19 HA :: 3.83 HB2 :: 1.87 HB3 :: 1.45 HG :: 1.74 HD11 :: 0.72 HD12 :: 0.72 HD13 :: 0.72 HD21 :: 0.82 HD22 :: 0.82 HD23 :: 0.82 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.45 Ave N Shift Values>> N :: 121.86(3.9) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.58 M 0.36 C 0.02 I 0.01 HN Overlap>> 1.S62 1.S62 C Shift Assignments>> C :: 178.83 CA :: 54.40 CB :: 18.52 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.96 HA :: 4.10 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 :: 120.94 Ave N Shift Values>> N :: 123.23(3.54) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.36 M 0.1 K 0.08 I 0.03 C Shift Assignments>> C :: 176.97 CA :: 57.43 CB :: 30.26 CG :: 35.84 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 :: 4.27 HB2 :: 2.05 HB3 :: 2.01 HG2 :: 2.32 HG3 :: 2.32 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 116.38 Ave N Shift Values>> N :: 120.67(3.48) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 D 0.21 K 0.19 R 0.08 F 0.08 Y 0.06 C 0.04 N 0.03 C Shift Assignments>> C :: 177.62 CA :: 55.02 CB :: 42.00 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 :: 4.71 HB2 :: 2.90 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 :: 117.25 Ave N Shift Values>> N :: 120.65(3.86) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 172.21 CA :: 45.92 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.21 HA2 :: 4.13 HA3 :: 3.95 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.07 Ave N Shift Values>> N :: 109.67(3.87) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.36 E 0.12 C Shift Assignments>> C :: 174.33 CA :: 54.34 CB :: 32.42 CG :: 34.95 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 :: 7.46 HA :: 4.83 HB2 :: 2.05 HB3 :: 1.74 HG2 :: 2.04 HG3 :: 1.93 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 :: 114.58 Ave N Shift Values>> N :: 120.67(3.48) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.41 C Shift Assignments>> C :: 173.22 CA :: 60.76 CB :: 40.86 CG1 :: 28.41 CG2 :: 17.67 CD1 :: 14.47 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.08 HA :: 4.28 HB :: 1.75 HG12 :: 1.53 HG13 :: 1.08 HG21 :: 0.92 HG22 :: 0.92 HG23 :: 0.92 HD11 :: 0.82 HD12 :: 0.82 HD13 :: 0.82 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 :: 120.84 Ave N Shift Values>> N :: 121.46(4.28) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.26 K 0.09 N 0.09 R 0.07 C 0.04 F 0.04 Y 0.02 G 0.01 C Shift Assignments>> C :: 176.27 CA :: 52.34 CB :: 42.12 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 :: 8.76 HA :: 5.17 HB2 :: 2.96 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 :: 128.59 Ave N Shift Values>> N :: 120.65(3.86) 1.M38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 C 0.43 E 0.04 C Shift Assignments>> C :: 174.43 CA :: 54.66 CB :: 34.27 CG :: 33.16 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 :: 9.02 HA :: 4.92 HB2 :: 2.44 HB3 :: 2.19 HG2 :: 2.54 HG3 :: 2.54 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 :: 125.41 Ave N Shift Values>> N :: 120.09(3.57) 1.H39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 H 0.36 C Shift Assignments>> C :: 173.51 CA :: 53.66 CB :: 31.27 CD2 :: 118.60 CE1 :: 133.63 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 :: 8.68 HA :: 5.16 HB2 :: 2.64 HB3 :: 2.64 HD2 :: 6.41 HE1 :: 8.13 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 :: 120.91 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.16 R 0.15 M 0.14 H 0.12 E 0.11 V 0.06 C Shift Assignments>> C :: 176.71 CA :: 58.24 CB :: 31.79 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.64 HA :: 4.47 HB2 :: 3.13 HB3 :: 2.68 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.78 Ave N Shift Values>> N :: 120.17(4.64) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.19 F 0.17 Y 0.14 K 0.11 C 0.07 N 0.04 I 0.01 C Shift Assignments>> C :: 176.17 CA :: 56.03 CB :: 40.90 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 :: 8.82 HA :: 4.32 HB2 :: 2.45 HB3 :: 2.28 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 :: 129.17 Ave N Shift Values>> N :: 120.65(3.86) 1.Y42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.36 C Shift Assignments>> C :: 176.93 CA :: 59.91 CB :: 38.82 CD1 :: 132.12 CE1 :: 117.35 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 :: 9.01 HA :: 4.52 HB2 :: 3.18 HB3 :: 3.06 HD1 :: 7.22 HD2 :: 7.22 HE1 :: 6.80 HE2 :: 6.80 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 :: 121.61 Ave N Shift Values>> N :: 120.52(4.2) 1.C43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.22 M 0.16 R 0.11 H 0.09 V 0.08 E 0.06 C Shift Assignments>> C :: 176.87 CA :: 58.17 CB :: 32.81 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.37 HA :: 4.91 HB2 :: 3.24 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 :: 116.88 Ave N Shift Values>> N :: 120.17(4.64) 1.G44 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 :: 174.29 CA :: 46.06 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.74 HA2 :: 4.24 HA3 :: 3.84 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.83 Ave N Shift Values>> N :: 109.67(3.87) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.2 Y 0.1 F 0.09 C 0.09 L 0.06 C Shift Assignments>> C :: 174.26 CA :: 53.86 CB :: 38.99 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 :: 8.78 HA :: 4.50 HB2 :: 2.89 HB3 :: 2.16 HD21 :: 6.74 HD22 :: 6.81 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 :: 122.52 ND2 :: 110.89 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.57 C 0.42 C Shift Assignments>> C :: 173.38 CA :: 54.44 CB :: 31.03 CD2 :: 118.85 CE1 :: 135.49 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 :: 8.16 HA :: 5.09 HB2 :: 2.92 HB3 :: 2.80 HD2 :: 7.35 HE1 :: 8.31 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 :: 116.25 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Y47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 172.91 CA :: 57.14 CB :: 41.00 CD1 :: 133.21 CE1 :: 115.94 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 :: 9.08 HA :: 4.36 HB2 :: 3.08 HB3 :: 2.62 HD1 :: 6.98 HD2 :: 6.98 HE1 :: 6.68 HE2 :: 6.68 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 :: 121.88 Ave N Shift Values>> N :: 120.52(4.2) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.22 G 0.1 R 0.03 C Shift Assignments>> C :: 177.36 CA :: 54.08 CB :: 43.41 CG :: 27.74 CD1 :: 24.46 CD2 :: 24.46 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 :: 8.41 HA :: 5.20 HB2 :: 1.51 HB3 :: 1.42 HG :: 1.43 HD11 :: 0.78 HD12 :: 0.78 HD13 :: 0.78 HD21 :: 0.78 HD22 :: 0.78 HD23 :: 0.78 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 :: 124.59 Ave N Shift Values>> N :: 121.86(3.9) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.46 Y 0.36 C 0.15 C Shift Assignments>> C :: 174.54 CA :: 56.35 CB :: 41.83 CD1 :: 131.40 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 :: 9.31 HA :: 5.08 HB2 :: 2.90 HB3 :: 2.77 HD1 :: 7.05 HD2 :: 7.05 HE1 :: 7.16 HE2 :: 7.16 HZ :: 6.97 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.10 Ave N Shift Values>> N :: 120.45(4.18) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.19 C 0.07 L 0.04 F 0.03 Y 0.02 C Shift Assignments>> C :: 175.39 CA :: 50.73 CB :: 39.38 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 :: 9.40 HA :: 5.01 HB2 :: 3.41 HB3 :: 2.91 HD21 :: 6.82 HD22 :: 7.50 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 121.76 ND2 :: 112.21 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.26 I 0.08 C 0.04 V 0.01 C Shift Assignments>> C :: 180.49 CA :: 56.12 CB :: 18.45 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 :: 3.91 HB1 :: 1.47 HB2 :: 1.47 HB3 :: 1.47 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.90 Ave N Shift Values>> N :: 123.23(3.54) 1.M52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.36 K 0.06 C Shift Assignments>> C :: 178.88 CA :: 58.36 CB :: 31.47 CG :: 32.44 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 :: 8.08 HA :: 4.25 HB2 :: 2.17 HB3 :: 2.14 HG2 :: 2.65 HG3 :: 2.58 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 :: 118.97 Ave N Shift Values>> N :: 120.09(3.57) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 L 0.18 F 0.16 Y 0.12 D 0.1 C 0.07 R 0.06 I 0.01 C Shift Assignments>> C :: 179.45 CA :: 57.19 CB :: 41.75 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 :: 4.41 HB2 :: 3.23 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 :: 121.57 Ave N Shift Values>> N :: 120.65(3.86) 1.I54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> C :: 177.03 CA :: 63.91 CB :: 37.04 CG1 :: 29.59 CG2 :: 17.80 CD1 :: 13.29 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 :: 8.36 HA :: 3.58 HB :: 1.89 HG12 :: 1.60 HG13 :: 1.18 HG21 :: 0.76 HG22 :: 0.76 HG23 :: 0.76 HD11 :: 0.68 HD12 :: 0.68 HD13 :: 0.68 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 :: 119.29 Ave N Shift Values>> N :: 121.46(4.28) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.32 I 0.03 C 0.02 C Shift Assignments>> C :: 179.95 CA :: 55.09 CB :: 17.61 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.94 HA :: 4.03 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 :: 122.45 Ave N Shift Values>> N :: 123.23(3.54) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.38 I 0.12 K 0.08 M 0.02 HN Overlap>> 1.K19 1.K19 C Shift Assignments>> C :: 179.16 CA :: 59.00 CB :: 29.59 CG :: 36.15 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 :: 7.72 HA :: 4.06 HB2 :: 2.18 HB3 :: 2.18 HG2 :: 2.38 HG3 :: 2.26 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.05 Ave N Shift Values>> N :: 120.67(3.48) 1.I57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 C 0.2 C Shift Assignments>> C :: 178.29 CA :: 64.46 CB :: 38.77 CG1 :: 29.51 CG2 :: 17.77 CD1 :: 15.18 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 :: 7.88 HA :: 3.75 HB :: 1.85 HG12 :: 1.83 HG13 :: 1.14 HG21 :: 0.81 HG22 :: 0.81 HG23 :: 0.81 HD11 :: 0.74 HD12 :: 0.74 HD13 :: 0.74 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 :: 119.56 Ave N Shift Values>> N :: 121.46(4.28) 1.R58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.41 K 0.12 G 0.04 C Shift Assignments>> C :: 177.21 CA :: 57.84 CB :: 30.22 CG :: 28.19 CD :: 43.17 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 :: 8.14 HA :: 4.07 HB2 :: 1.99 HB3 :: 1.71 HG2 :: 1.69 HG3 :: 1.64 HD2 :: 2.98 HD3 :: 2.98 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 :: 117.25 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.N59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.16 C 0.11 Y 0.1 F 0.09 L 0.04 E 0.01 M 0.01 C Shift Assignments>> C :: 175.44 CA :: 53.91 CB :: 38.63 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 :: 7.91 HA :: 4.63 HB2 :: 2.87 HB3 :: 2.84 HD21 :: 6.86 HD22 :: 7.60 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 :: 117.16 ND2 :: 112.29 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.19 C 0.08 F 0.07 Y 0.07 L 0.05 C Shift Assignments>> C :: 174.77 CA :: 53.26 CB :: 38.99 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 :: 7.99 HA :: 4.72 HB2 :: 2.85 HB3 :: 2.77 HD21 :: 6.90 HD22 :: 7.62 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 :: 118.87 ND2 :: 112.92 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.09 C 0.01 C Shift Assignments>> C :: 176.86 CA :: 52.49 CB :: 19.28 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.07 HA :: 4.37 HB1 :: 1.40 HB2 :: 1.40 HB3 :: 1.40 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.65 Ave N Shift Values>> N :: 123.23(3.54) 1.S62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.A31 1.A31 C Shift Assignments>> CA :: 59.94 CB :: 64.55 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.88 HA :: 4.22 HB2 :: 3.82 HB3 :: 3.82 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 120.92 Ave N Shift Values>> N :: 116.28(3.52) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 61 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 61 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 61 #Suspicious: 1 C Shift Results: #Consistent: 242 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 392 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 63 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R11 SRO Rule Break>> HA > HD2 : 0.991153846153846