Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 M 0.1 C 0.01 C Shift Assignments>> C :: 177.87 CA :: 52.71 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 :: 8.49 HA :: 4.38 HB1 :: 1.38 HB2 :: 1.38 HB3 :: 1.38 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.23 Ave N Shift Values>> N :: 123.23(3.54) 1.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 HN Overlap>> 1.K63 1.K63 C Shift Assignments>> C :: 176.29 CA :: 62.58 CB :: 32.73 CG1 :: 21.00 CG2 :: 21.00 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 :: 8.11 HA :: 4.04 HB :: 2.03 HG11 :: 0.91 HG12 :: 0.91 HG13 :: 0.91 HG21 :: 0.91 HG22 :: 0.91 HG23 :: 0.91 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 :: 119.18 Ave N Shift Values>> N :: 121.14(4.54) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.48 C 0.37 E 0.13 C Shift Assignments>> C :: 175.82 CA :: 55.94 CB :: 29.67 CG :: 33.90 CD :: 180.42 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.36 HA :: 4.32 HB2 :: 1.96 HB3 :: 2.04 HG2 :: 2.33 HG3 :: 2.33 HE21 :: 6.84 HE22 :: 7.51 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 :: 123.73 NE2 :: 112.28 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.32 K 0.08 M 0.07 Q 0.06 I 0.02 C Shift Assignments>> C :: 176.42 CA :: 56.27 CB :: 29.91 CG :: 36.24 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 :: 8.40 HA :: 4.27 HB2 :: 1.91 HB3 :: 2.01 HG2 :: 2.22 HG3 :: 2.22 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.60 Ave N Shift Values>> N :: 120.67(3.48) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.3 R 0.04 G 0.01 A 0.01 C Shift Assignments>> C :: 178.05 CA :: 55.57 CB :: 42.41 CG :: 27.00 CD1 :: 23.49 CD2 :: 25.00 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 :: 8.29 HA :: 4.33 HB2 :: 1.65 HB3 :: 1.65 HG :: 1.57 HD11 :: 0.85 HD12 :: 0.85 HD13 :: 0.85 HD21 :: 0.90 HD22 :: 0.90 HD23 :: 0.90 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 :: 123.36 Ave N Shift Values>> N :: 121.86(3.9) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.47 CA :: 45.55 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.51 HA2 :: 3.91 HA3 :: 3.99 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.59 Ave N Shift Values>> N :: 109.67(3.87) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 C 0.38 K 0.07 G 0.06 C Shift Assignments>> C :: 176.70 CA :: 56.31 CB :: 30.80 CG :: 27.38 CD :: 43.35 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 :: 8.12 HA :: 4.32 HB2 :: 1.74 HB3 :: 1.86 HG2 :: 1.60 HG3 :: 1.60 HD2 :: 3.17 HD3 :: 3.17 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 :: 120.13 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.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.34 K 0.07 M 0.06 Q 0.05 I 0.04 C Shift Assignments>> C :: 176.52 CA :: 57.09 CB :: 29.95 CG :: 36.28 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 :: 8.65 HA :: 4.24 HB2 :: 1.94 HB3 :: 2.03 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 :: 121.35 Ave N Shift Values>> N :: 120.67(3.48) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 D 0.2 C 0.13 C Shift Assignments>> C :: 175.57 CA :: 53.57 CB :: 38.78 CG :: 176.97 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 :: 8.42 HA :: 4.64 HB2 :: 2.76 HB3 :: 2.84 HD21 :: 6.93 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 :: 119.02 ND2 :: 112.90 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.46 C 0.39 E 0.13 C Shift Assignments>> C :: 176.35 CA :: 56.52 CB :: 29.32 CG :: 33.90 CD :: 180.35 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.36 HA :: 4.29 HB2 :: 1.98 HB3 :: 2.13 HG2 :: 2.36 HG3 :: 2.36 HE21 :: 6.84 HE22 :: 7.49 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 :: 120.75 NE2 :: 112.29 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.79 CA :: 58.91 CB :: 63.53 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.31 HA :: 4.38 HB2 :: 3.88 HB3 :: 3.88 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 :: 116.16 Ave N Shift Values>> N :: 116.28(3.52) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.3 R 0.04 A 0.01 G 0.01 C Shift Assignments>> C :: 177.42 CA :: 55.58 CB :: 42.25 CG :: 27.05 CD1 :: 23.54 CD2 :: 25.00 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 :: 8.11 HA :: 4.29 HB2 :: 1.63 HB3 :: 1.63 HG :: 1.57 HD11 :: 0.84 HD12 :: 0.84 HD13 :: 0.84 HD21 :: 0.90 HD22 :: 0.90 HD23 :: 0.90 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 :: 123.18 Ave N Shift Values>> N :: 121.86(3.9) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.49 C 0.38 E 0.11 C Shift Assignments>> C :: 176.14 CA :: 56.03 CB :: 29.22 CG :: 33.85 CD :: 180.36 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.20 HA :: 4.28 HB2 :: 1.96 HB3 :: 2.04 HG2 :: 2.33 HG3 :: 2.33 HE21 :: 6.83 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 :: 120.43 NE2 :: 111.70 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 HN Overlap>> 1.W24 1.C60 1.W24 1.C60 C Shift Assignments>> C :: 176.27 CA :: 61.46 CB :: 38.51 CG1 :: 27.70 CG2 :: 17.51 CD1 :: 12.92 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 :: 8.02 HA :: 4.05 HB :: 1.80 HG12 :: 1.14 HG13 :: 1.42 HG21 :: 0.80 HG22 :: 0.80 HG23 :: 0.80 HD11 :: 0.80 HD12 :: 0.80 HD13 :: 0.80 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 :: 121.79 Ave N Shift Values>> N :: 121.46(4.28) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.19 K 0.18 C 0.16 Q 0.13 R 0.09 H 0.08 W 0.06 E 0.04 V 0.01 HN Overlap>> 1.A19 1.A19 C Shift Assignments>> C :: 176.14 CA :: 56.26 CB :: 32.83 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 :: 8.26 HA :: 4.26 HB2 :: 1.63 HB3 :: 1.70 HG2 :: 1.36 HG3 :: 1.36 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 :: 124.69 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.36 W 0.35 C 0.28 HN Overlap>> 1.R75 1.R75 C Shift Assignments>> C :: 175.49 CA :: 56.25 CB :: 30.31 CD2 :: 119.77 CE1 :: 138.11 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 :: 4.69 HB2 :: 3.11 HB3 :: 3.18 HD2 :: 7.02 HE1 :: 7.87 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 :: 121.98 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.65 CA :: 62.40 CB :: 69.66 CG2 :: 21.75 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 :: 8.12 HA :: 4.28 HB :: 4.20 HG21 :: 1.16 HG22 :: 1.16 HG23 :: 1.16 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.29 Ave N Shift Values>> N :: 115.42(4.75) 1.Q18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.46 C 0.38 E 0.14 C Shift Assignments>> C :: 175.88 CA :: 56.21 CB :: 29.43 CG :: 33.88 CD :: 180.66 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.40 HA :: 4.27 HB2 :: 1.98 HB3 :: 2.08 HG2 :: 2.36 HG3 :: 2.36 HE21 :: 6.85 HE22 :: 7.53 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.29 NE2 :: 112.94 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.12 C 0.01 HN Overlap>> 1.K15 1.K15 C Shift Assignments>> C :: 177.84 CA :: 52.79 CB :: 19.14 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.24 HA :: 4.26 HB1 :: 1.37 HB2 :: 1.37 HB3 :: 1.37 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.66 Ave N Shift Values>> N :: 123.23(3.54) 1.L20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.29 R 0.04 G 0.01 A 0.01 C Shift Assignments>> C :: 177.22 CA :: 55.47 CB :: 42.30 CG :: 27.07 CD1 :: 23.59 CD2 :: 24.94 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 :: 8.11 HA :: 4.24 HB2 :: 1.61 HB3 :: 1.61 HG :: 1.53 HD11 :: 0.83 HD12 :: 0.83 HD13 :: 0.83 HD21 :: 0.88 HD22 :: 0.88 HD23 :: 0.88 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 :: 120.71 Ave N Shift Values>> N :: 121.86(3.9) 1.N21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.67 D 0.19 C 0.12 C Shift Assignments>> C :: 174.42 CA :: 53.31 CB :: 38.67 CG :: 177.01 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 :: 8.28 HA :: 4.64 HB2 :: 2.73 HB3 :: 2.79 HD21 :: 6.87 HD22 :: 7.54 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 :: 118.68 ND2 :: 112.49 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.38 G 0.06 K 0.05 C Shift Assignments>> C :: 176.02 CA :: 56.18 CB :: 30.82 CG :: 27.10 CD :: 43.37 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 :: 8.08 HA :: 4.23 HB2 :: 1.67 HB3 :: 1.71 HG2 :: 1.49 HG3 :: 1.49 HD2 :: 3.05 HD3 :: 3.05 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 :: 121.22 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.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.39 R 0.1 C Shift Assignments>> C :: 176.14 CA :: 56.12 CB :: 32.86 CG :: 24.75 CD :: 29.28 CE :: 42.13 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 :: 8.26 HA :: 4.23 HB2 :: 1.68 HB3 :: 1.71 HG2 :: 1.32 HG3 :: 1.32 HD2 :: 1.68 HD3 :: 1.68 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 :: 122.45 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.45 HN Overlap>> 1.C60 1.I14 1.C60 1.I14 C Shift Assignments>> C :: 175.79 CA :: 56.96 CB :: 29.84 CD1 :: 127.03 CE3 :: 120.70 CZ2 :: 114.49 CZ3 :: 121.73 CH2 :: 124.40 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.02 HA :: 4.65 HB2 :: 3.14 HB3 :: 3.22 HD1 :: 7.16 HE1 :: 10.05 HE3 :: 7.47 HZ2 :: 7.41 HZ3 :: 7.05 HH2 :: 7.15 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.79 NE1 :: 129.00 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.08 C 0.02 L 0.01 C Shift Assignments>> C :: 177.61 CA :: 52.76 CB :: 19.60 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.19 HA :: 4.22 HB1 :: 1.32 HB2 :: 1.32 HB3 :: 1.32 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.07 Ave N Shift Values>> N :: 123.23(3.54) 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.33 M 0.12 Q 0.05 K 0.05 I 0.01 C Shift Assignments>> C :: 176.86 CA :: 56.24 CB :: 30.47 CG :: 36.24 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 :: 8.28 HA :: 4.28 HB2 :: 1.90 HB3 :: 2.07 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 :: 119.47 Ave N Shift Values>> N :: 120.67(3.48) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 F 0.23 L 0.21 K 0.1 C 0.1 N 0.05 I 0.02 C Shift Assignments>> C :: 176.64 CA :: 56.20 CB :: 40.69 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 :: 8.43 HA :: 4.24 HB2 :: 2.45 HB3 :: 2.55 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.00 Ave N Shift Values>> N :: 120.65(3.86) 1.N28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 C 0.17 D 0.16 C Shift Assignments>> C :: 175.44 CA :: 54.01 CB :: 38.47 CG :: 176.79 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 :: 4.42 HB2 :: 2.67 HB3 :: 2.67 HD21 :: 6.77 HD22 :: 7.49 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 :: 115.00 ND2 :: 112.63 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.38 M 0.11 K 0.03 I 0.02 Q 0.02 C Shift Assignments>> C :: 176.65 CA :: 56.69 CB :: 30.57 CG :: 36.68 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 :: 7.96 HA :: 4.22 HB2 :: 2.01 HB3 :: 2.10 HG2 :: 2.21 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 :: 118.21 Ave N Shift Values>> N :: 120.67(3.48) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 176.61 CA :: 63.12 CB :: 32.44 CG1 :: 21.32 CG2 :: 22.37 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 :: 7.80 HA :: 4.08 HB :: 1.89 HG11 :: 0.79 HG12 :: 0.79 HG13 :: 0.79 HG21 :: 1.01 HG22 :: 1.01 HG23 :: 1.01 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 :: 120.96 Ave N Shift Values>> N :: 121.14(4.54) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.46 C 0.41 E 0.11 C Shift Assignments>> C :: 175.68 CA :: 56.71 CB :: 30.14 CG :: 33.79 CD :: 180.15 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.91 HA :: 4.46 HB2 :: 1.92 HB3 :: 2.26 HG2 :: 2.36 HG3 :: 2.42 HE21 :: 6.77 HE22 :: 7.34 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 124.62 NE2 :: 112.57 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 D 0.34 C 0.1 G 0.02 C Shift Assignments>> C :: 172.58 CA :: 51.54 CB :: 41.78 CG :: 176.08 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 :: 7.34 HA :: 4.85 HB2 :: 2.04 HB3 :: 2.04 HD21 :: 6.76 HD22 :: 7.13 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 :: 116.01 ND2 :: 111.71 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 W 0.17 V 0.1 I 0.09 E 0.09 R 0.08 H 0.07 Q 0.04 K 0.04 P 0.02 M 0.02 C Shift Assignments>> C :: 177.71 CA :: 60.58 CB :: 30.26 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.44 HA :: 3.84 HB2 :: 2.48 HB3 :: 3.07 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 :: 123.60 Ave N Shift Values>> N :: 120.17(4.64) 1.M34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 M 0.3 I 0.01 C Shift Assignments>> C :: 175.01 CA :: 58.86 CB :: 31.52 CG :: 33.69 CE :: 17.39 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 :: 8.24 HA :: 4.05 HB2 :: 1.43 HB3 :: 2.06 HG2 :: 2.53 HG3 :: 2.77 HE1 :: 2.13 HE2 :: 2.13 HE3 :: 2.13 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 :: 129.25 Ave N Shift Values>> N :: 120.09(3.57) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 L 0.25 C 0.11 M 0.03 V 0.02 T 0.01 C Shift Assignments>> C :: 177.95 CA :: 54.45 CB :: 21.10 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.25 HA :: 4.96 HB1 :: 2.04 HB2 :: 2.04 HB3 :: 2.04 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.28 Ave N Shift Values>> N :: 123.23(3.54) 1.C36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 V 0.16 K 0.14 M 0.08 Q 0.08 W 0.07 R 0.06 H 0.05 E 0.03 C Shift Assignments>> C :: 177.32 CA :: 59.55 CB :: 32.91 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.45 HA :: 4.89 HB2 :: 2.74 HB3 :: 3.24 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 :: 117.63 Ave N Shift Values>> N :: 120.17(4.64) 1.G37 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 :: 174.01 CA :: 46.20 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.64 HA2 :: 3.73 HA3 :: 4.22 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.46 Ave N Shift Values>> N :: 109.67(3.87) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 K 0.42 R 0.01 C Shift Assignments>> C :: 175.98 CA :: 57.93 CB :: 33.46 CG :: 24.17 CD :: 30.31 CE :: 41.48 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 :: 8.85 HA :: 4.01 HB2 :: 1.43 HB3 :: 1.99 HG2 :: 1.38 HG3 :: 1.38 HD2 :: 1.60 HD3 :: 1.76 HE2 :: 3.03 HE3 :: 3.17 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 126.69 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.03 CA :: 45.49 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.56 HA2 :: 3.46 HA3 :: 4.24 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.07 Ave N Shift Values>> N :: 109.67(3.87) 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 176.43 CA :: 58.54 CB :: 38.88 CD1 :: 131.76 CD2 :: 131.76 CE1 :: 130.61 CE2 :: 130.61 CZ :: 127.71 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 :: 7.54 HA :: 4.87 HB2 :: 2.47 HB3 :: 3.32 HD1 :: 6.99 HD2 :: 6.99 HE1 :: 6.80 HE2 :: 6.80 HZ :: 6.62 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.96 Ave N Shift Values>> N :: 120.45(4.18) 1.S41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 174.80 CA :: 57.58 CB :: 65.99 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.40 HA :: 4.84 HB2 :: 3.90 HB3 :: 4.25 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 :: 117.83 Ave N Shift Values>> N :: 116.28(3.52) 1.V42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.12 C Shift Assignments>> C :: 177.08 CA :: 65.34 CB :: 31.72 CG1 :: 21.26 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 :: 8.39 HA :: 3.95 HB :: 2.19 HG11 :: 1.03 HG12 :: 1.03 HG13 :: 1.03 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 :: 116.56 Ave N Shift Values>> N :: 121.14(4.54) 1.T43 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 :: 174.68 CA :: 62.36 CB :: 69.53 CG2 :: 22.65 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 :: 7.83 HA :: 4.43 HB :: 4.29 HG21 :: 1.20 HG22 :: 1.20 HG23 :: 1.20 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 :: 108.45 Ave N Shift Values>> N :: 115.42(4.75) 1.V44 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 :: 174.29 CA :: 62.49 CB :: 31.90 CG1 :: 21.02 CG2 :: 21.64 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 :: 7.54 HA :: 4.26 HB :: 2.42 HG11 :: 0.91 HG12 :: 0.91 HG13 :: 0.91 HG21 :: 0.99 HG22 :: 0.99 HG23 :: 0.99 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.69 Ave N Shift Values>> N :: 121.14(4.54) 1.R45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.33 K 0.18 G 0.03 C Shift Assignments>> C :: 175.92 CA :: 55.72 CB :: 31.27 CG :: 27.67 CD :: 42.92 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 :: 7.99 HA :: 4.31 HB2 :: 1.68 HB3 :: 1.68 HG2 :: 1.57 HG3 :: 1.57 HD2 :: 3.16 HD3 :: 3.16 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 :: 124.03 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.R46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.39 R 0.38 K 0.15 G 0.07 C Shift Assignments>> C :: 175.98 CA :: 56.08 CB :: 31.27 CG :: 25.70 CD :: 43.39 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 :: 7.85 HA :: 3.49 HB2 :: 0.64(S) HB3 :: 1.00 HG2 :: -0.72(S) HG3 :: 0.64 HD2 :: 2.48 HD3 :: 2.71 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 :: 117.86 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.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 H 0.37 W 0.24 C Shift Assignments>> C :: 174.27 CA :: 55.42 CB :: 33.03 CD2 :: 118.88 CE1 :: 137.94 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 :: 8.70 HA :: 4.72 HB2 :: 2.77 HB3 :: 2.83 HD2 :: 6.70 HE1 :: 7.70 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 :: 120.29 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.39 W 0.35 C 0.24 C Shift Assignments>> C :: 175.57 CA :: 55.07 CB :: 30.64 CD2 :: 119.66 CE1 :: 138.40 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 :: 8.70 HA :: 5.33 HB2 :: 2.64 HB3 :: 2.82 HD2 :: 6.84 HE1 :: 7.92 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.14 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 K 0.14 V 0.11 W 0.1 R 0.09 M 0.09 H 0.07 E 0.06 Q 0.04 C Shift Assignments>> C :: 177.80 CA :: 59.14 CB :: 32.30 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.62 HA :: 4.40 HB2 :: 2.86 HB3 :: 3.63 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.79 Ave N Shift Values>> N :: 120.17(4.64) 1.R50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.32 K 0.2 G 0.01 C Shift Assignments>> C :: 175.75 CA :: 57.57 CB :: 29.54 CG :: 28.56 CD :: 42.42 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 :: 9.09 HA :: 4.30 HB2 :: 2.00 HB3 :: 2.13 HG2 :: 1.98 HG3 :: 1.98 HD2 :: 3.22 HD3 :: 3.42 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 :: 129.66 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Q51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 Q 0.45 E 0.01 C Shift Assignments>> C :: 175.95 CA :: 57.53 CB :: 29.14 CG :: 33.13 CD :: 178.43 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 :: 9.37 HA :: 4.90 HB2 :: 1.99 HB3 :: 2.52 HG2 :: 2.38 HG3 :: 2.38 HE21 :: 6.47 HE22 :: 7.53 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.99 NE2 :: 109.40 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 V 0.15 K 0.13 W 0.1 R 0.08 M 0.08 H 0.06 E 0.06 Q 0.04 P 0.01 C Shift Assignments>> C :: 176.87 CA :: 59.51 CB :: 32.37 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.83 HA :: 4.84 HB2 :: 2.87 HB3 :: 3.24 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 :: 119.50 Ave N Shift Values>> N :: 120.17(4.64) 1.G53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> C :: 174.02 CA :: 46.52 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.72 HA2 :: 3.95 HA3 :: 4.16 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.11 Ave N Shift Values>> N :: 109.67(3.87) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.63 D 0.25 C 0.11 C Shift Assignments>> C :: 172.27 CA :: 53.41 CB :: 39.68 CG :: 176.54 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 :: 8.49 HA :: 4.98 HB2 :: 2.78 HB3 :: 3.56 HD21 :: 7.26 HD22 :: 7.69 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.66 ND2 :: 114.63 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 173.56 CA :: 60.74 CB :: 38.70 CG1 :: 27.54 CG2 :: 18.99 CD1 :: 12.31 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 :: 7.11 HA :: 4.48 HB :: 1.38 HG12 :: 1.12 HG13 :: 1.12 HG21 :: 0.41 HG22 :: 0.41 HG23 :: 0.41 HD11 :: 0.41 HD12 :: 0.41 HD13 :: 0.41 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 :: 117.89 Ave N Shift Values>> N :: 121.46(4.28) 1.F56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.09 F 0.06 C Shift Assignments>> C :: 175.39 CA :: 56.85 CB :: 46.05 CD1 :: 132.20 CD2 :: 132.20 CE1 :: 132.35 CE2 :: 132.35 CZ :: 131.35 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 :: 8.97 HA :: 6.03 HB2 :: 2.33 HB3 :: 3.46 HD1 :: 7.24 HD2 :: 7.24 HE1 :: 7.13 HE2 :: 7.13 HZ :: 7.55 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.23 Ave N Shift Values>> N :: 120.45(4.18) 1.C57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.13 W 0.12 K 0.12 H 0.11 M 0.11 E 0.11 Q 0.05 V 0.04 C Shift Assignments>> C :: 176.89 CA :: 58.07 CB :: 31.54 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.82 HA :: 5.42 HB2 :: 2.68 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 :: 119.68 Ave N Shift Values>> N :: 120.17(4.64) 1.A58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.45 C 0.03 I 0.02 C Shift Assignments>> C :: 180.13 CA :: 55.00 CB :: 18.49 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.74 HA :: 3.31 HB1 :: 1.36 HB2 :: 1.36 HB3 :: 1.36 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.22 Ave N Shift Values>> N :: 123.23(3.54) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 C 0.43 E 0.07 C Shift Assignments>> C :: 178.90 CA :: 60.45 CB :: 29.28 CG :: 38.29 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 :: 8.41 HA :: 3.99 HB2 :: 2.05 HB3 :: 2.37 HG2 :: 2.29 HG3 :: 2.47 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 :: 118.30 Ave N Shift Values>> N :: 120.67(3.48) 1.C60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 V 0.22 W 0.12 P 0.12 R 0.05 I 0.05 E 0.05 H 0.04 K 0.03 Q 0.02 M 0.01 HN Overlap>> 1.W24 1.W24 1.I14 1.I14 C Shift Assignments>> C :: 173.65 CA :: 61.29 CB :: 31.01 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.02 HA :: 4.19 HB2 :: 3.06 HB3 :: 3.35 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 :: 121.78 Ave N Shift Values>> N :: 120.17(4.64) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.82 CA :: 56.82 CB :: 61.88 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.36 HA :: 4.71 HB2 :: 3.10 HB3 :: 3.55 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 :: 112.98 Ave N Shift Values>> N :: 116.28(3.52) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.08 C 0.02 C Shift Assignments>> C :: 178.28 CA :: 52.69 CB :: 19.48 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.02 HA :: 4.18 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 :: 122.50 Ave N Shift Values>> N :: 123.23(3.54) 1.K63 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.49 C 0.36 R 0.13 HN Overlap>> 1.V2 1.V2 C Shift Assignments>> C :: 174.74 CA :: 55.41 CB :: 33.63 CG :: 25.09 CD :: 28.13 CE :: 41.94 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 :: 8.17 HA :: 4.15 HB2 :: 1.16 HB3 :: 1.45 HG2 :: 0.85 HG3 :: 0.91 HD2 :: 0.53(S) HD3 :: 0.53(S) HE2 :: 2.39 HE3 :: 2.39 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 :: 119.20 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 N 0.36 C 0.12 G 0.12 C Shift Assignments>> C :: 174.63 CA :: 51.55 CB :: 42.47 CG :: 176.15 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 :: 7.92 HA :: 5.58 HB2 :: 2.15 HB3 :: 2.42 HD21 :: 6.58 HD22 :: 7.18 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 :: 114.95 ND2 :: 112.30 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.18 A 0.11 K 0.09 P 0.02 C Shift Assignments>> C :: 175.91 CA :: 51.12 CB :: 23.75 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.18 HA :: 4.66 HB1 :: 1.29 HB2 :: 1.29 HB3 :: 1.29 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.31 Ave N Shift Values>> N :: 123.23(3.54) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.64 C 0.28 R 0.04 G 0.01 A 0.01 C Shift Assignments>> C :: 176.50 CA :: 55.13 CB :: 42.23 CG :: 27.30 CD1 :: 23.95 CD2 :: 24.89 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 :: 8.42 HA :: 4.34 HB2 :: 1.57 HB3 :: 1.66 HG :: 1.50 HD11 :: 0.69 HD12 :: 0.69 HD13 :: 0.69 HD21 :: 0.80 HD22 :: 0.80 HD23 :: 0.80 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.42 Ave N Shift Values>> N :: 121.86(3.9) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.73 C 0.26 C Shift Assignments>> CA :: 59.10 CB :: 69.03 CG2 :: 22.06 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 :: 8.34 HA :: 4.80 HB :: 4.58 HG21 :: 1.06 HG22 :: 1.06 HG23 :: 1.06 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.39 Ave N Shift Values>> N :: 115.42(4.75) 1.P68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 177.49 CA :: 64.76 CB :: 31.94 CG :: 27.91 CD :: 50.99 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 :: 4.36 HB2 :: 1.91 HB3 :: 2.38 HG2 :: 1.97 HG3 :: 2.11 HD2 :: 3.74 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.S69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.17 CA :: 58.38 CB :: 64.03 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.78 HA :: 4.48 HB2 :: 3.86 HB3 :: 3.97 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 :: 109.03 Ave N Shift Values>> N :: 116.28(3.52) 1.S70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.04 CB :: 64.69 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.75 HA :: 4.66 HB2 :: 3.90 HB3 :: 4.00 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 :: 117.04 Ave N Shift Values>> N :: 116.28(3.52) 1.K71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.43 C 0.39 R 0.15 C Shift Assignments>> C :: 175.84 CA :: 56.87 CB :: 32.44 CG :: 25.18 CD :: 29.03 CE :: 42.22 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>> HA :: 4.28 HB2 :: 1.80 HB3 :: 1.97 HG2 :: 1.43 HG3 :: 1.50 HD2 :: 1.66 HD3 :: 1.66 HE2 :: 2.98 HE3 :: 2.98 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) 1.K72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 C 0.2 Q 0.17 K 0.14 H 0.07 R 0.06 W 0.03 E 0.01 C Shift Assignments>> CA :: 53.13 CB :: 33.36 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 :: 7.85 HA :: 4.75 HB2 :: 1.66 HB3 :: 1.81 HG2 :: 1.38 HG3 :: 1.38 HD2 :: 1.66 HD3 :: 1.66 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.46 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P73 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.86 A 0.13 C Shift Assignments>> C :: 176.17 CA :: 59.28 CB :: 36.62(S) CG :: 22.11(S) CD :: 50.76 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 :: 4.20 HB2 :: 1.72 HB3 :: 1.92 HG2 :: 1.83 HG3 :: 2.11 HD2 :: 3.56 HD3 :: 3.84 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.V74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 V 0.07 C Shift Assignments>> C :: 174.42 CA :: 59.28 CB :: 36.62 CG1 :: 19.29 CG2 :: 22.11 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 :: 8.68 HA :: 4.67 HB :: 2.18 HG11 :: 0.94 HG12 :: 0.94 HG13 :: 0.94 HG21 :: 1.01 HG22 :: 1.01 HG23 :: 1.01 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 :: 117.50 Ave N Shift Values>> N :: 121.14(4.54) 1.R75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.4 K 0.1 G 0.07 HN Overlap>> 1.H16 1.H16 C Shift Assignments>> C :: 175.68 CA :: 57.46 CB :: 31.32 CG :: 28.03 CD :: 43.56 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 :: 8.09 HA :: 4.46 HB2 :: 1.76 HB3 :: 1.93 HG2 :: 1.22 HG3 :: 2.07 HD2 :: 3.18 HD3 :: 3.32 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 :: 122.02 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.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 A 0.1 V 0.02 C Shift Assignments>> C :: 174.90 CA :: 57.42 CB :: 37.16 CG1 :: 19.64 CG2 :: 22.49 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 :: 8.00 HA :: 5.92 HB :: 2.27 HG11 :: 0.77 HG12 :: 0.77 HG13 :: 0.77 HG21 :: 0.90 HG22 :: 0.90 HG23 :: 0.90 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 :: 117.02 Ave N Shift Values>> N :: 121.14(4.54) 1.C77 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.15 H 0.14 E 0.14 W 0.14 C 0.13 Q 0.11 M 0.07 K 0.06 V 0.01 C Shift Assignments>> C :: 175.32 CA :: 56.95 CB :: 30.50 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.14 HA :: 4.52 HB2 :: 1.38(S) HB3 :: 2.19 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 :: 119.07 Ave N Shift Values>> N :: 120.17(4.64) 1.D78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.42 C 0.19 I 0.13 L 0.1 D 0.09 K 0.02 N 0.01 C Shift Assignments>> C :: 178.15 CA :: 58.04 CB :: 40.03 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 :: 7.71 HA :: 4.09 HB2 :: 2.55 HB3 :: 2.55 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 :: 118.47 Ave N Shift Values>> N :: 120.65(3.86) 1.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.3 I 0.07 C 0.05 V 0.01 C Shift Assignments>> C :: 180.92 CA :: 56.08 CB :: 18.70 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.25 HA :: 4.16 HB1 :: 1.55 HB2 :: 1.55 HB3 :: 1.55 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.65 Ave N Shift Values>> N :: 123.23(3.54) 1.C80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 C 0.17 V 0.15 P 0.14 W 0.02 C Shift Assignments>> C :: 177.94 CA :: 65.29 CB :: 29.17 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.00 HA :: 3.91 HB2 :: 2.49 HB3 :: 3.02 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.96 Ave N Shift Values>> N :: 120.17(4.64) 1.F81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.67 C 0.32 C Shift Assignments>> C :: 177.59 CA :: 62.88 CB :: 38.69 CD1 :: 132.04 CD2 :: 132.04 CE1 :: 131.73 CE2 :: 131.73 CZ :: 130.49 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 :: 8.79 HA :: 3.66 HB2 :: 2.94 HB3 :: 3.17 HD1 :: 6.97 HD2 :: 6.97 HE1 :: 7.39 HE2 :: 7.39 HZ :: 7.30 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 :: 119.29 Ave N Shift Values>> N :: 120.45(4.18) 1.N82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 C 0.4 D 0.1 C Shift Assignments>> C :: 177.85 CA :: 55.99 CB :: 38.31 CG :: 176.22 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 :: 7.93 HA :: 4.32 HB2 :: 2.90 HB3 :: 2.90 HD21 :: 6.91 HD22 :: 7.67 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 :: 116.26 ND2 :: 112.86 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 L 0.21 D 0.18 K 0.18 C 0.1 I 0.02 N 0.02 R 0.01 C Shift Assignments>> C :: 177.87 CA :: 56.71 CB :: 41.05 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 :: 7.85 HA :: 4.41 HB2 :: 2.68 HB3 :: 2.76 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 :: 120.62 Ave N Shift Values>> N :: 120.65(3.86) 1.L84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.29 R 0.11 A 0.03 G 0.01 C Shift Assignments>> C :: 177.76 CA :: 55.93 CB :: 42.41 CG :: 26.79 CD1 :: 26.25 CD2 :: 22.66 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 :: 7.80 HA :: 4.13 HB2 :: 1.43 HB3 :: 1.52 HG :: 1.74 HD11 :: 0.66 HD12 :: 0.66 HD13 :: 0.66 HD21 :: 0.85 HD22 :: 0.85 HD23 :: 0.85 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 118.91 Ave N Shift Values>> N :: 121.86(3.9) 1.Q85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.52 C 0.4 E 0.07 C Shift Assignments>> C :: 175.78 CA :: 55.77 CB :: 29.05 CG :: 33.48 CD :: 180.44 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 :: 7.56 HA :: 4.08 HB2 :: 1.78 HB3 :: 1.97 HG2 :: 2.04 HG3 :: 2.18 HE21 :: 6.55 HE22 :: 6.83 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 :: 117.90 NE2 :: 113.01 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> CA :: 46.32 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.62 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 :: 114.33 Ave N Shift Values>> N :: 109.67(3.87) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 82 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 85 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 86 #Suspicious: 0 C Shift Results: #Consistent: 364 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 570 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 98 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R46 HB2 = 0.64(S), Expected = 1.79, Std = 0.2700, ChiSquare = 2.0511e-05 1.R46 HG2 = -0.72(S), Expected = 1.57, Std = 0.2700, ChiSquare = 2.2234e-17 1.K63 HD2 = 0.53(S), Expected = 1.61, Std = 0.2200, ChiSquare = 9.1500e-07 1.K63 HD3 = 0.53(S), Expected = 1.60, Std = 0.2200, ChiSquare = 1.1525e-06 1.P73 Typing: Mistyped 1.P73 CB = 36.62(S), Expected = 31.85, Std = 1.1800, ChiSquare = 5.2913e-05 1.P73 CG = 22.11(S), Expected = 27.17, Std = 1.0900, ChiSquare = 3.4472e-06 1.C77 HB2 = 1.38(S), Expected = 2.96, Std = 0.4400, ChiSquare = 3.2953e-04