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 :: 177.86 CA :: 52.66 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 :: 4.35 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 :: 126.22 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 0.71 C 0.28 C Shift Assignments>> C :: 176.28 CA :: 62.84 CB :: 32.71 CG1 :: 21.02 CG2 :: 21.02 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 :: 4.03 HB :: 2.02 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 :: 175.80 CA :: 55.92 CB :: 29.58 CG :: 33.89 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 :: 4.30 HB2 :: 1.96 HB3 :: 2.04 HG2 :: 2.32 HG3 :: 2.32 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 :: 123.77 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 0.4 C 0.33 M 0.11 K 0.05 Q 0.05 I 0.02 C Shift Assignments>> C :: 176.41 CA :: 56.46 CB :: 30.33 CG :: 36.26 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 :: 4.26 HB2 :: 1.90 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 0.62 C 0.29 R 0.04 G 0.01 A 0.01 C Shift Assignments>> C :: 178.05 CA :: 55.50 CB :: 42.39 CG :: 27.01 CD1 :: 23.46 CD2 :: 24.98 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 :: 4.31 HB2 :: 1.65 HB3 :: 1.65 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 :: 123.38 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 :: 174.45 CA :: 45.52 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.51 HA2 :: 3.94 HA3 :: 3.94 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.61 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 0.37 K 0.07 G 0.06 C Shift Assignments>> C :: 176.67 CA :: 56.24 CB :: 30.79 CG :: 27.41 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 :: 8.12 HA :: 4.31 HB2 :: 1.74 HB3 :: 1.86 HG2 :: 1.59 HG3 :: 1.59 HD2 :: 3.17 HD3 :: 3.17 HE :: 7.22 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 NE :: 84.83 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 :: 176.50 CA :: 57.11 CB :: 29.92 CG :: 36.30 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 :: 8.66 HA :: 4.22 HB2 :: 1.94 HB3 :: 2.02 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 :: 121.15 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 :: 175.52 CA :: 53.50 CB :: 38.75 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 :: 4.65 HB2 :: 2.75 HB3 :: 2.83 HD21 :: 6.93 HD22 :: 7.61 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 :: 118.97 ND2 :: 113.04 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 0.47 C 0.39 E 0.12 C Shift Assignments>> C :: 176.29 CA :: 56.45 CB :: 29.28 CG :: 33.89 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 :: 1.95 HB3 :: 2.14 HG2 :: 2.35 HG3 :: 2.35 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 :: 120.71 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 :: 174.74 CA :: 58.80 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 :: 4.39 HB2 :: 3.86 HB3 :: 3.86 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 :: 116.22 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 :: 177.36 CA :: 55.51 CB :: 42.24 CG :: 27.05 CD1 :: 23.56 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 :: 1.62 HB3 :: 1.62 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 :: 123.24 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 :: 176.10 CA :: 56.02 CB :: 29.21 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 :: 8.21 HA :: 4.27 HB2 :: 1.96 HB3 :: 2.04 HG2 :: 2.32 HG3 :: 2.32 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 :: 120.50 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 0.66 C 0.33 C Shift Assignments>> C :: 176.24 CA :: 61.35 CB :: 38.40 CG1 :: 27.95 CG2 :: 17.51 CD1 :: 12.95 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 :: 8.04 HA :: 4.05 HB :: 1.78 HG12 :: 1.15 HG13 :: 1.40 HG21 :: 0.78 HG22 :: 0.78 HG23 :: 0.78 HD11 :: 0.78 HD12 :: 0.78 HD13 :: 0.78 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 :: 121.90 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>> K 0.47 C 0.39 R 0.11 HN Overlap>> 1.A19 1.A19 C Shift Assignments>> C :: 176.12 CA :: 56.26 CB :: 32.83 CG :: 24.79 CD :: 29.03 CE :: 42.01 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.26 HA :: 4.26 HB2 :: 1.63 HB3 :: 1.68 HG2 :: 1.36 HG3 :: 1.36 HD2 :: 1.63 HD3 :: 1.63 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) N Shift Assignments>> N :: 124.62 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 0.35 W 0.34 C 0.29 C Shift Assignments>> C :: 175.74 CA :: 56.32 CB :: 31.06 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 :: 8.21 HA :: 4.69 HB2 :: 3.08 HB3 :: 3.14 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 :: 122.13 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 0.9 C 0.09 C Shift Assignments>> C :: 174.62 CA :: 62.27 CB :: 69.73 CG2 :: 21.73 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 :: 8.04 HA :: 4.29 HB :: 4.19 HG21 :: 1.14 HG22 :: 1.14 HG23 :: 1.14 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.25 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 :: 175.77 CA :: 56.13 CB :: 29.41 CG :: 33.90 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 :: 8.38 HA :: 4.28 HB2 :: 1.97 HB3 :: 2.08 HG2 :: 2.34 HG3 :: 2.34 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 :: 122.18 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 0.11 C 0.01 HN Overlap>> 1.K15 1.K15 C Shift Assignments>> C :: 177.69 CA :: 52.68 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 :: 8.21 HA :: 4.25 HB1 :: 1.35 HB2 :: 1.35 HB3 :: 1.35 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.52 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 :: 177.14 CA :: 55.49 CB :: 42.33 CG :: 27.08 CD1 :: 23.61 CD2 :: 24.96 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 :: 4.26 HB2 :: 1.60 HB3 :: 1.60 HG :: 1.54 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 :: 120.67 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 0.68 D 0.18 C 0.12 C Shift Assignments>> C :: 174.86 CA :: 53.23 CB :: 38.63 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 :: 8.30 HA :: 4.63 HB2 :: 2.71 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 :: 118.66 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 0.37 G 0.07 K 0.05 C Shift Assignments>> C :: 175.81 CA :: 56.03 CB :: 30.82 CG :: 27.13 CD :: 43.38 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 :: 4.29 HB2 :: 1.71 HB3 :: 1.80 HG2 :: 1.57 HG3 :: 1.57 HD2 :: 3.18 HD3 :: 3.18 HE :: 7.16 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 :: 120.95 NE :: 84.92 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 0.38 R 0.1 C Shift Assignments>> C :: 176.14 CA :: 55.94 CB :: 33.07 CG :: 24.79 CD :: 29.03 CE :: 42.01 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.35 HA :: 4.32 HB2 :: 1.73 HB3 :: 1.73 HG2 :: 1.38 HG3 :: 1.38 HD2 :: 1.73 HD3 :: 1.73 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 :: 123.20 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 0.55 C 0.44 C Shift Assignments>> C :: 176.03 CA :: 56.69 CB :: 29.75 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 :: 8.54 HA :: 4.86 HB2 :: 3.04 HB3 :: 3.07 HD1 :: 6.97 HE1 :: 10.02 HE3 :: 7.20 HZ2 :: 7.16 HZ3 :: 6.87 HH2 :: 6.97 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 124.65 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 0.85 M 0.11 C 0.01 C Shift Assignments>> C :: 178.22 CA :: 52.80 CB :: 19.17 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.54 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 :: 127.27 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 0.41 C 0.32 M 0.08 K 0.07 Q 0.06 I 0.02 HN Overlap>> 1.K63 1.K63 C Shift Assignments>> C :: 177.15 CA :: 56.19 CB :: 30.07 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 :: 4.36 HB2 :: 1.90 HB3 :: 2.10 HG2 :: 2.35 HG3 :: 2.35 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 :: 119.25 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 0.22 L 0.22 K 0.12 C 0.1 N 0.05 I 0.02 C Shift Assignments>> C :: 177.42 CA :: 56.20 CB :: 40.80 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 :: 8.70 HA :: 4.32 HB2 :: 2.56 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 :: 123.63 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 0.63 C 0.2 D 0.15 C Shift Assignments>> C :: 176.04 CA :: 54.40 CB :: 38.38 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 :: 8.34 HA :: 4.37 HB2 :: 2.74 HB3 :: 2.74 HD21 :: 6.83 HD22 :: 7.52 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 :: 112.17 ND2 :: 112.46 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 0.39 M 0.1 I 0.03 K 0.02 Q 0.01 C Shift Assignments>> C :: 176.33 CA :: 56.51 CB :: 30.57 CG :: 36.90 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 :: 7.86 HA :: 4.29 HB2 :: 2.00 HB3 :: 2.13 HG2 :: 2.29 HG3 :: 2.29 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 :: 117.10 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 0.62 C 0.37 C Shift Assignments>> C :: 175.35 CA :: 61.79 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 :: 7.50 HA :: 4.35 HB :: 1.92 HG11 :: 0.86 HG12 :: 0.86 HG13 :: 0.86 HG21 :: 1.02 HG22 :: 1.02 HG23 :: 1.02 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.77 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 0.49 C 0.4 E 0.1 C Shift Assignments>> C :: 175.51 CA :: 56.24 CB :: 29.88 CG :: 33.75 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 :: 8.89 HA :: 4.47 HB2 :: 1.93 HB3 :: 2.28 HG2 :: 2.35 HG3 :: 2.39 HE21 :: 6.70 HE22 :: 7.29 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 :: 123.29 NE2 :: 112.59 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 0.55 D 0.33 C 0.1 G 0.01 C Shift Assignments>> C :: 172.48 CA :: 51.57 CB :: 41.64 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 :: 7.40 HA :: 4.79 HB2 :: 2.02 HB3 :: 2.02 HD21 :: 6.75 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 :: 116.21 ND2 :: 112.09 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 0.16 V 0.11 I 0.09 E 0.09 R 0.07 H 0.06 Q 0.04 K 0.03 P 0.03 M 0.02 HN Overlap>> 1.C49 1.C49 C Shift Assignments>> C :: 177.68 CA :: 60.70 CB :: 30.34 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.46 HA :: 3.79 HB2 :: 2.47 HB3 :: 3.08 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 :: 123.61 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 0.67 M 0.3 I 0.01 C Shift Assignments>> C :: 175.11 CA :: 58.71 CB :: 31.49 CG :: 33.71 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 :: 8.06 HA :: 4.02 HB2 :: 1.42 HB3 :: 2.10 HG2 :: 2.50 HG3 :: 2.73 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 :: 129.16 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 0.58 L 0.23 C 0.1 M 0.03 V 0.02 T 0.01 C Shift Assignments>> C :: 177.99 CA :: 54.32 CB :: 21.07 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.22 HA :: 4.94 HB1 :: 2.03 HB2 :: 2.03 HB3 :: 2.03 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.35 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 0.17 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 :: 177.34 CA :: 59.56 CB :: 32.93 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.43 HA :: 4.87 HB2 :: 2.73 HB3 :: 3.22 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 :: 117.50 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 :: 174.05 CA :: 46.18 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.67 HA2 :: 3.71 HA3 :: 4.19 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.52 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 0.53 K 0.44 R 0.01 C Shift Assignments>> C :: 176.01 CA :: 57.87 CB :: 33.42 CG :: 24.27 CD :: 30.17 CE :: 41.38 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 :: 8.80 HA :: 4.03 HB2 :: 1.42 HB3 :: 1.97 HG2 :: 1.37 HG3 :: 1.37 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 :: 126.63 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 :: 173.88 CA :: 45.53 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.57 HA2 :: 3.45 HA3 :: 4.18 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.08 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 0.63 C 0.36 C Shift Assignments>> C :: 176.49 CA :: 58.79 CB :: 39.02 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 :: 7.43 HA :: 4.90 HB2 :: 2.43 HB3 :: 3.33 HD1 :: 6.92 HD2 :: 6.92 HE1 :: 6.71 HE2 :: 6.71 HZ :: 6.54 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 :: 121.50 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 0.91 T 0.08 C Shift Assignments>> C :: 174.73 CA :: 57.37 CB :: 66.30 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.60 HA :: 4.80 HB2 :: 3.86 HB3 :: 4.27 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.34 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 0.87 C 0.12 C Shift Assignments>> C :: 177.19 CA :: 65.50 CB :: 31.61 CG1 :: 21.42 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 :: 8.40 HA :: 3.88 HB :: 2.16 HG11 :: 1.01 HG12 :: 1.01 HG13 :: 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 :: 116.62 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 :: 174.77 CA :: 62.50 CB :: 69.26 CG2 :: 22.64 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 :: 7.77 HA :: 4.41 HB :: 4.27 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 :: 108.23 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 0.62 C 0.37 C Shift Assignments>> C :: 174.25 CA :: 61.82 CB :: 31.59 CG1 :: 20.86 CG2 :: 21.42 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 :: 7.56 HA :: 4.23 HB :: 2.41 HG11 :: 0.89 HG12 :: 0.89 HG13 :: 0.89 HG21 :: 0.94 HG22 :: 0.94 HG23 :: 0.94 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 :: 126.95 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 0.5 C 0.34 K 0.08 G 0.05 C Shift Assignments>> C :: 175.80 CA :: 55.39 CB :: 31.16 CG :: 27.24 CD :: 43.24 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 :: 7.84 HA :: 4.39 HB2 :: 1.86 HB3 :: 1.86 HG2 :: 1.61 HG3 :: 1.61 HD2 :: 3.16 HD3 :: 3.16 HE :: 7.80 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 :: 123.00 NE :: 84.51 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: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> R 0.39 C 0.36 K 0.2 G 0.03 C Shift Assignments>> C :: 176.14 CA :: 56.21 CB :: 31.75 CG :: 26.23 CD :: 42.99 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 :: 7.91 HA :: 3.21 HB2 :: 0.64(S) HB3 :: 1.13 HG2 :: -0.86(A) HG3 :: 0.74 HD2 :: 2.47 HD3 :: 2.61 HE :: 6.55 HH11 :: 6.58 HH12 :: 6.76 HH21 :: 6.58 HH22 :: 6.76 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 :: 116.82 NE :: 83.75 NH1 :: 71.72 NH2 :: 72.25 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.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.58 W 0.41 C Shift Assignments>> C :: 173.85 CA :: 55.22 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 :: 7.70 HA :: 4.45 HB2 :: 3.21 HB3 :: 3.14 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 :: 114.09 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 0.41 W 0.35 C 0.23 C Shift Assignments>> C :: 175.42 CA :: 54.69 CB :: 30.84 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 :: 8.53 HA :: 5.29 HB2 :: 2.77 HB3 :: 2.84 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 :: 117.80 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 0.21 K 0.16 M 0.11 R 0.09 W 0.08 Q 0.08 V 0.08 H 0.07 E 0.05 HN Overlap>> 1.C33 1.C33 C Shift Assignments>> C :: 177.16 CA :: 58.54 CB :: 32.62 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.46 HA :: 4.43 HB2 :: 2.72 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 :: 123.66 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 0.74 K 0.13 G 0.06 R 0.05 C Shift Assignments>> C :: 176.35 CA :: 58.64 CB :: 30.61 CG :: 30.61 CD :: 43.03 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 :: 9.22 HA :: 4.33 HB2 :: 2.08 HB3 :: 2.19 HG2 :: 2.04 HG3 :: 2.04 HD2 :: 3.14 HD3 :: 3.16 HE :: 8.01 HH11 :: 6.29 HH12 :: 6.41 HH21 :: 6.29 HH22 :: 6.41 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 :: 129.92 NE :: 82.42 NH1 :: 70.38 NH2 :: 72.42 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 0.56 Q 0.43 C Shift Assignments>> C :: 175.89 CA :: 57.63 CB :: 28.83 CG :: 32.86 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 :: 9.48 HA :: 4.91 HB2 :: 1.97 HB3 :: 2.49 HG2 :: 2.38 HG3 :: 2.38 HE21 :: 6.44 HE22 :: 7.52 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 :: 123.78 NE2 :: 109.22 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 0.24 K 0.13 V 0.13 W 0.11 R 0.09 M 0.08 H 0.07 E 0.06 Q 0.04 C Shift Assignments>> C :: 176.69 CA :: 59.32 CB :: 32.25 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.92 HA :: 4.84 HB2 :: 2.86 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 :: 119.64 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 0.05 C Shift Assignments>> C :: 173.29 CA :: 46.72 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.72 HA2 :: 3.82 HA3 :: 4.26 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.27 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 0.64 D 0.25 C 0.09 C Shift Assignments>> C :: 172.73 CA :: 52.91 CB :: 39.92 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 :: 8.26 HA :: 4.98 HB2 :: 2.80 HB3 :: 3.52 HD21 :: 7.20 HD22 :: 7.65 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 :: 118.85 ND2 :: 114.58 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 :: 173.18 CA :: 60.92 CB :: 39.39 CG1 :: 28.01 CG2 :: 19.06 CD1 :: 13.96 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 6.95 HA :: 4.47 HB :: 1.12 HG12 :: 0.87 HG13 :: 0.87 HG21 :: 0.36 HG22 :: 0.36 HG23 :: 0.36 HD11 :: 0.46 HD12 :: 0.46 HD13 :: 0.46 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 :: 117.28 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 0.1 F 0.05 C Shift Assignments>> C :: 175.26 CA :: 56.45 CB :: 46.17 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 :: 8.69 HA :: 5.87 HB2 :: 2.16 HB3 :: 3.39 HD1 :: 7.24 HD2 :: 7.24 HE1 :: 7.07 HE2 :: 7.07 HZ :: 7.50 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 :: 122.78 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 W 0.13 R 0.13 H 0.11 E 0.11 K 0.11 M 0.1 Q 0.06 V 0.04 C Shift Assignments>> C :: 176.98 CA :: 58.23 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 :: 9.82 HA :: 5.32 HB2 :: 2.67 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 :: 119.10 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 0.48 M 0.44 C 0.03 I 0.02 C Shift Assignments>> C :: 179.99 CA :: 54.97 CB :: 18.50 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.90 HA :: 3.38 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 :: 123.58 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 0.49 C 0.43 E 0.06 C Shift Assignments>> C :: 178.90 CA :: 60.46 CB :: 29.27 CG :: 38.39 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 :: 8.48 HA :: 3.98 HB2 :: 2.05 HB3 :: 2.36 HG2 :: 2.25 HG3 :: 2.46 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 :: 118.50 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 0.25 V 0.22 W 0.12 P 0.1 R 0.06 E 0.05 H 0.04 I 0.04 K 0.04 M 0.02 Q 0.02 C Shift Assignments>> C :: 173.60 CA :: 61.07 CB :: 31.18 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.98 HA :: 4.20 HB2 :: 3.05 HB3 :: 3.36 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 :: 121.80 Ave N Shift Values>> N :: 120.17(4.64) 1.S61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.69 CA :: 56.70 CB :: 61.85 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.35 HA :: 4.75 HB2 :: 3.05(S) HB3 :: 3.51 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.15 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 0.85 M 0.11 C 0.01 C Shift Assignments>> C :: 178.22 CA :: 52.80 CB :: 19.17 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.16 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 :: 122.37 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 0.52 C 0.36 R 0.1 HN Overlap>> 1.E26 1.E26 C Shift Assignments>> C :: 174.60 CA :: 55.23 CB :: 33.80 CG :: 25.08 CD :: 28.34 CE :: 41.92 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 :: 8.28 HA :: 4.20 HB2 :: 1.18 HB3 :: 1.44 HG2 :: 0.80 HG3 :: 0.88 HD2 :: 0.45(S) HD3 :: 0.49(S) HE2 :: 2.35 HE3 :: 2.35 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 :: 119.29 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 0.35 N 0.3 G 0.21 C 0.12 C Shift Assignments>> C :: 174.62 CA :: 51.36 CB :: 42.70 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 :: 7.87 HA :: 5.64 HB2 :: 2.12 HB3 :: 2.39 HD21 :: 6.54 HD22 :: 7.17 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 :: 114.51 ND2 :: 112.61 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 0.55 C 0.18 K 0.11 A 0.07 P 0.05 C Shift Assignments>> C :: 175.92 CA :: 51.12 CB :: 23.99 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.29 HA :: 4.68 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 :: 120.91 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 0.29 R 0.03 G 0.01 C Shift Assignments>> C :: 176.48 CA :: 55.27 CB :: 42.14 CG :: 27.21 CD1 :: 24.00 CD2 :: 24.88 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 :: 8.44 HA :: 4.31 HB2 :: 1.55 HB3 :: 1.66 HG :: 1.48 HD11 :: 0.67 HD12 :: 0.67 HD13 :: 0.67 HD21 :: 0.79 HD22 :: 0.79 HD23 :: 0.79 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 :: 121.44 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 :: 59.07 CB :: 68.86 CG2 :: 21.99 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 :: 4.83 HB :: 4.61 HG21 :: 1.03 HG22 :: 1.03 HG23 :: 1.03 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 0.84 C 0.15 C Shift Assignments>> C :: 177.45 CA :: 64.78 CB :: 32.01 CG :: 27.89 CD :: 50.72 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.35 HB2 :: 1.93 HB3 :: 2.40 HG2 :: 1.97 HG3 :: 2.13 HD2 :: 3.74 HD3 :: 3.89 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 :: 174.11 CA :: 58.43 CB :: 64.11 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 :: 4.50 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 :: 108.77 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 :: 57.90 CB :: 64.77 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 :: 4.67 HB2 :: 3.93 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 :: 117.16 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: Consistent PRTL>> K 0.43 C 0.39 R 0.15 C Shift Assignments>> C :: 175.80 CA :: 56.81 CB :: 32.47 CG :: 25.09 CD :: 29.04 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>> H :: 8.73 HA :: 4.29 HB2 :: 1.78 HB3 :: 1.97 HG2 :: 1.42 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) N Shift Assignments>> N :: 122.29 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K72 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious 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 :: 53.02 CB :: 33.34 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.86 HA :: 4.75 HB2 :: 1.67 HB3 :: 1.80 HG2 :: 1.37 HG3 :: 1.37 HD2 :: 1.67 HD3 :: 1.67 HE2 :: 3.57(S) HE3 :: 3.84(S) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.27 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.13 CA :: 63.38 CB :: 32.08 CG :: 28.12 CD :: 50.62 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 :: 4.15 HB2 :: 1.73 HB3 :: 1.90 HG2 :: 1.83 HG3 :: 2.12 HD2 :: 3.57 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.V74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.94 V 0.02 I 0.01 A 0.01 C Shift Assignments>> C :: 174.29 CA :: 59.17 CB :: 37.61 CG1 :: 19.32 CG2 :: 22.35 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 :: 4.69 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 :: 117.44 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 0.35 K 0.17 G 0.05 C Shift Assignments>> C :: 175.60 CA :: 57.68 CB :: 31.72 CG :: 28.41 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 :: 8.25 HA :: 4.34 HB2 :: 1.77 HB3 :: 2.05 HG2 :: 1.11 HG3 :: 2.21 HD2 :: 3.26 HD3 :: 3.39 HE :: 7.53 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 :: 122.00 NE :: 84.05 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 0.11 V 0.02 C Shift Assignments>> C :: 174.96 CA :: 57.36 CB :: 37.31 CG1 :: 19.77 CG2 :: 22.39 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 :: 7.90 HA :: 5.96 HB :: 2.29 HG11 :: 0.77 HG12 :: 0.77 HG13 :: 0.77 HG21 :: 0.92 HG22 :: 0.92 HG23 :: 0.92 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 :: 117.23 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>> H 0.14 E 0.14 R 0.14 W 0.14 C 0.12 Q 0.12 K 0.07 M 0.06 I 0.01 C Shift Assignments>> C :: 175.39 CA :: 56.93 CB :: 30.20 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.23 HA :: 4.51 HB2 :: 1.30(S) HB3 :: 2.16 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.44 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 0.14 L 0.09 D 0.08 K 0.01 N 0.01 C Shift Assignments>> C :: 178.18 CA :: 58.07 CB :: 39.90 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 :: 7.61 HA :: 4.07 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 :: 118.39 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 :: 180.93 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 :: 8.26 HA :: 4.15 HB1 :: 1.54 HB2 :: 1.54 HB3 :: 1.54 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.60 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 0.46 V 0.2 C 0.18 P 0.11 W 0.02 C Shift Assignments>> C :: 177.99 CA :: 65.30 CB :: 29.35 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.01 HA :: 3.90 HB2 :: 2.49 HB3 :: 3.01 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 0.66 C 0.33 C Shift Assignments>> C :: 177.65 CA :: 63.09 CB :: 38.60 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 :: 8.80 HA :: 3.62 HB2 :: 2.95 HB3 :: 3.18 HD1 :: 6.96 HD2 :: 6.96 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 :: 119.25 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 0.39 D 0.11 C Shift Assignments>> C :: 177.94 CA :: 56.00 CB :: 38.39 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>> HA :: 4.32 HB2 :: 2.90 HB3 :: 2.90 HD21 :: 6.90 HD22 :: 7.68 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.26 ND2 :: 112.96 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 0.22 L 0.22 K 0.2 D 0.18 C 0.09 I 0.02 N 0.02 R 0.02 C Shift Assignments>> C :: 177.94 CA :: 56.72 CB :: 41.17 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 :: 4.40 HB2 :: 2.67 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 :: 120.71 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 :: 55.91 CB :: 42.41 CG :: 26.72 CD1 :: 26.32 CD2 :: 22.62 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 :: 1.42 HB3 :: 1.52 HG :: 1.72 HD11 :: 0.65 HD12 :: 0.65 HD13 :: 0.65 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 :: 118.90 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 :: 175.79 CA :: 55.77 CB :: 28.99 CG :: 33.45 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 :: 7.55 HA :: 4.07 HB2 :: 1.78 HB3 :: 1.96 HG2 :: 2.03 HG3 :: 2.18 HE21 :: 6.55 HE22 :: 6.79 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 :: 117.79 NE2 :: 113.18 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 :: 7.61 HA2 :: 3.69 HA3 :: 3.69 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.28 Ave N Shift Values>> N :: 109.67(3.87) 2.PTDINS3P1 Overall Status: Residue type PTDINS3P not supported. 3.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 81 #Clerical: 0 #Suspicious: 4 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 86 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 86 #Suspicious: 0 C Shift Results: #Consistent: 368 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 583 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 1 N Shift Results: #Consistent: 109 #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 = -0.86(A), Expected = 1.57, Std = 0.2700, ChiSquare = 2.2572e-19 1.S61 HB2 = 3.05(S), Expected = 3.88, Std = 0.2500, ChiSquare = 9.0017e-04 1.K63 HD2 = 0.45(S), Expected = 1.61, Std = 0.2200, ChiSquare = 1.3441e-07 1.K63 HD3 = 0.49(S), Expected = 1.60, Std = 0.2200, ChiSquare = 4.5244e-07 1.K72 HE2 = 3.57(S), Expected = 2.92, Std = 0.1900, ChiSquare = 6.2379e-04 1.K72 HE3 = 3.84(S), Expected = 2.91, Std = 0.2000, ChiSquare = 3.3194e-06 1.C77 HB2 = 1.30(S), Expected = 2.96, Std = 0.4400, ChiSquare = 1.6147e-04