Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.72 L 0.15 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 171.93 CA :: 44.94 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.80 HA3 :: 3.70 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.33 M 0.25 Q 0.02 HN Overlap>> 1.A48 1.A48 C Shift Assignments>> C :: 175.16 CA :: 55.64 CB :: 31.69 CG :: 36.38 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 :: 7.73 HA :: 4.68 HB2 :: 1.74 HB3 :: 1.74 HG2 :: 2.01 HG3 :: 1.97 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 :: 119.39 Ave N Shift Values>> N :: 120.67(3.48) 1.F3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.4 F 0.34 C 0.17 G 0.07 C Shift Assignments>> C :: 174.70 CA :: 56.64 CB :: 42.99 CD1 :: 132.15 CE1 :: 129.74 CZ :: 131.29 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 :: 8.72 HA :: 4.83 HB2 :: 3.23 HB3 :: 2.91 HD1 :: 7.07 HD2 :: 7.07 HE1 :: 7.13 HE2 :: 7.13 HZ :: 7.19 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 :: 120.83 Ave N Shift Values>> N :: 120.45(4.18) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 176.55 CA :: 63.43 CB :: 32.53 CG1 :: 22.07 CG2 :: 22.72 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 :: 8.78 HA :: 4.29 HB :: 2.07 HG11 :: 1.01 HG12 :: 1.01 HG13 :: 1.01 HG21 :: 1.04 HG22 :: 1.04 HG23 :: 1.04 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.30 Ave N Shift Values>> N :: 121.14(4.54) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 V 0.47 C Shift Assignments>> C :: 173.34 CA :: 62.47 CB :: 33.79 CG1 :: 23.79 CG2 :: 22.70 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 :: 8.73 HA :: 3.65 HB :: 1.39 HG11 :: 0.54 HG12 :: 0.54 HG13 :: 0.54 HG21 :: 0.38 HG22 :: 0.38 HG23 :: 0.38 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 :: 132.09 Ave N Shift Values>> N :: 121.14(4.54) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.3 M 0.22 Q 0.02 C Shift Assignments>> C :: 175.59 CA :: 57.22 CB :: 32.17 CG :: 36.27 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.15 HA :: 4.23 HB2 :: 1.59 HB3 :: 1.59 HG2 :: 2.14 HG3 :: 1.95 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 126.13 Ave N Shift Values>> N :: 120.67(3.48) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 R 0.25 K 0.17 G 0.01 C Shift Assignments>> C :: 172.69 CA :: 56.29 CB :: 37.23 CG :: 25.16 CD :: 29.49 CE :: 42.21 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 :: 7.51 HA :: 4.15 HB2 :: 1.49 HB3 :: 1.49 HG2 :: 1.23 HG3 :: 1.18 HD2 :: 1.54 HD3 :: 1.54 HE2 :: 2.91 HE3 :: 2.91 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 115.77 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 174.65 CA :: 62.06 CB :: 31.88 CG1 :: 21.20 CG2 :: 22.25 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 :: 8.31 HA :: 3.79 HB :: 1.64 HG11 :: 0.32 HG12 :: 0.32 HG13 :: 0.32 HG21 :: 0.29 HG22 :: 0.29 HG23 :: 0.29 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 :: 124.14 Ave N Shift Values>> N :: 121.14(4.54) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.4 L 0.29 C 0.24 R 0.03 A 0.02 C Shift Assignments>> C :: 176.53 CA :: 55.65 CB :: 44.98 CG :: 27.00 CD1 :: 26.59 CD2 :: 23.02 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 :: 8.81 HA :: 4.30 HB2 :: 1.46 HB3 :: 1.39 HG :: 1.14 HD11 :: 0.40 HD12 :: 0.40 HD13 :: 0.40 HD21 :: 0.65 HD22 :: 0.65 HD23 :: 0.65 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.38 Ave N Shift Values>> N :: 121.86(3.9) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 D 0.23 R 0.18 G 0.06 K 0.05 C 0.04 F 0.03 N 0.03 Y 0.02 C Shift Assignments>> C :: 172.99 CA :: 52.79 CB :: 42.97 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 :: 7.19 HA :: 4.76 HB2 :: 2.56 HB3 :: 2.37 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 :: 114.36 Ave N Shift Values>> N :: 120.65(3.86) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 G 0.3 R 0.08 K 0.01 C Shift Assignments>> C :: 173.63 CA :: 55.05 CB :: 35.57 CG :: 27.04 CD :: 43.89 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 :: 9.41 HA :: 5.20 HB2 :: 1.68 HB3 :: 1.50 HG2 :: 1.20 HG3 :: 0.75 HD2 :: 3.14 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 :: 122.42 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.R12 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.57 C 0.32 R 0.08 G 0.01 C Shift Assignments>> C :: 171.85 CA :: 54.09 CB :: 32.63 CG :: 24.99 CD :: 42.08 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 :: 9.25 HA :: 4.69 HB2 :: 1.44 HB3 :: 1.22 HG2 :: 1.01 HG3 :: 0.66 HD2 :: 1.89(S) HD3 :: 1.89(S) 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 :: 124.46 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.V13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.56 C 0.43 C Shift Assignments>> C :: 176.14 CA :: 60.88 CB :: 32.82 CG1 :: 20.87 CG2 :: 20.76 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 :: 8.17 HA :: 4.70 HB :: 1.73 HG11 :: 0.72 HG12 :: 0.72 HG13 :: 0.72 HG21 :: 0.58 HG22 :: 0.58 HG23 :: 0.58 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 :: 119.74 Ave N Shift Values>> N :: 121.14(4.54) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 C 0.49 C Shift Assignments>> CA :: 60.79 CB :: 33.97 CG1 :: 20.70 CG2 :: 19.91 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 :: 8.85 HA :: 4.08 HB :: 1.67 HG11 :: 0.65 HG12 :: 0.65 HG13 :: 0.65 HG21 :: 0.47 HG22 :: 0.47 HG23 :: 0.47 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 :: 127.23 Ave N Shift Values>> N :: 121.14(4.54) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 C 0.18 Y 0.1 E 0.09 F 0.07 M 0.05 D 0.05 L 0.01 C Shift Assignments>> C :: 175.23 CA :: 54.11 CB :: 37.37 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 :: 4.26 HB2 :: 2.96 HB3 :: 2.63 HD21 :: 6.80 HD22 :: 7.57 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>> ND2 :: 113.25 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.36 CA :: 45.35 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.23 HA2 :: 4.04 HA3 :: 3.38 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.40 Ave N Shift Values>> N :: 109.67(3.87) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.54 C 0.32 R 0.11 HN Overlap>> 1.A30 1.A30 C Shift Assignments>> C :: 174.61 CA :: 54.61 CB :: 33.27 CG :: 24.28 CD :: 28.48 CE :: 41.87 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 :: 7.72 HA :: 4.55 HB2 :: 2.01 HB3 :: 1.77 HG2 :: 1.45 HG3 :: 1.34 HD2 :: 1.71 HD3 :: 1.71 HE2 :: 3.02 HE3 :: 3.02 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 :: 121.79 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 176.08 CA :: 62.71 CB :: 32.16 CG1 :: 21.98 CG2 :: 22.40 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 :: 8.62 HA :: 4.27 HB :: 1.87 HG11 :: 0.87 HG12 :: 0.87 HG13 :: 0.87 HG21 :: 0.50 HG22 :: 0.50 HG23 :: 0.50 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 :: 124.38 Ave N Shift Values>> N :: 121.14(4.54) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.95 M 0.03 E 0.01 C Shift Assignments>> C :: 174.56 CA :: 54.10 CB :: 35.55 CG :: 35.95 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.02 HA :: 5.15 HB2 :: 1.93 HB3 :: 1.66 HG2 :: 2.04 HG3 :: 1.82 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 126.36 Ave N Shift Values>> N :: 120.67(3.48) 1.Y20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.24 G 0.16 C Shift Assignments>> C :: 173.23 CA :: 57.03 CB :: 43.28 CD1 :: 133.17 CE1 :: 117.67 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.16 HA :: 5.25 HB2 :: 2.66 HB3 :: 2.32 HD1 :: 6.73 HD2 :: 6.73 HE1 :: 6.58 HE2 :: 6.58 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.47 Ave N Shift Values>> N :: 120.52(4.2) 1.F21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.43 F 0.38 Y 0.17 C Shift Assignments>> C :: 173.71 CA :: 54.42 CB :: 38.41 CD1 :: 129.87 CE1 :: 129.86 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 :: 7.66 HA :: 4.38 HB2 :: 1.76(S) HB3 :: -0.14(S) HD1 :: 7.11 HD2 :: 7.11 HE1 :: 6.87 HE2 :: 6.87 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 125.53 Ave N Shift Values>> N :: 120.45(4.18) 1.L22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.71 C 0.19 G 0.05 R 0.03 C Shift Assignments>> C :: 173.60 CA :: 53.84 CB :: 42.93 CG :: 26.17 CD1 :: 24.93 CD2 :: 25.42 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 :: 8.53 HA :: 4.11 HB2 :: 0.74 HB3 :: -0.16(S) HG :: 1.28 HD11 :: 0.21 HD12 :: 0.21 HD13 :: 0.21 HD21 :: 0.09 HD22 :: 0.09 HD23 :: 0.09 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 :: 127.52 Ave N Shift Values>> N :: 121.86(3.9) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.22 G 0.2 R 0.2 C Shift Assignments>> C :: 175.79 CA :: 53.28 CB :: 34.44 CG :: 25.13 CD :: 28.83 CE :: 43.50 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 :: 7.37 HA :: 4.31 HB2 :: 1.46 HB3 :: 1.31 HG2 :: 1.18 HG3 :: 1.18 HD2 :: 1.81 HD3 :: 1.58 HE2 :: 2.91 HE3 :: 2.82 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.99 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>> C 0.58 W 0.41 C Shift Assignments>> C :: 176.46 CA :: 56.03 CB :: 30.19 CD1 :: 129.57 CE3 :: 124.37 CZ2 :: 114.91 CZ3 :: 119.45 CH2 :: 123.73 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 :: 9.14 HA :: 4.54 HB2 :: 3.07 HB3 :: 2.74 HD1 :: 7.33 HE1 :: 10.25 HE3 :: 6.61 HZ2 :: 7.38 HZ3 :: 7.24 HH2 :: 7.00 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 :: 131.75 NE1 :: 130.02 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.45 R 0.08 C Shift Assignments>> CA :: 57.95 CB :: 33.01 CG :: 24.72 CD :: 29.48 CE :: 42.17 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 :: 8.39 HA :: 4.23 HB2 :: 1.86 HB3 :: 1.36 HG2 :: 1.40 HG3 :: 1.40 HD2 :: 1.68 HD3 :: 1.59 HE2 :: 2.94 HE3 :: 2.94 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.67 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.79 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.23 CA :: 45.14 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.04 HA3 :: 3.55 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.F27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.48 F 0.33 C 0.18 C Shift Assignments>> C :: 174.90 CA :: 56.76 CB :: 40.93 CD1 :: 132.51 CE1 :: 130.39 CZ :: 131.48 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 :: 7.73 HA :: 4.73 HB2 :: 3.51 HB3 :: 2.84 HD1 :: 7.16 HD2 :: 7.16 HE1 :: 7.19 HE2 :: 7.19 HZ :: 7.29 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 :: 118.66 Ave N Shift Values>> N :: 120.45(4.18) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 176.13 CA :: 61.10 CB :: 71.71 CG2 :: 21.43 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 :: 9.09 HA :: 4.66 HB :: 4.60 HG21 :: 1.27 HG22 :: 1.27 HG23 :: 1.27 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 :: 111.40 Ave N Shift Values>> N :: 115.42(4.75) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.22 L 0.2 F 0.16 Y 0.13 K 0.11 C 0.07 N 0.05 I 0.01 C Shift Assignments>> C :: 178.10 CA :: 55.86 CB :: 40.90 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.64 HA :: 4.60 HB2 :: 2.54 HB3 :: 2.48 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 :: 119.77 Ave N Shift Values>> N :: 120.65(3.86) 1.A30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.35 C 0.02 I 0.01 HN Overlap>> 1.K17 1.K17 C Shift Assignments>> C :: 178.39 CA :: 54.10 CB :: 18.32 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.79 HA :: 4.08 HB1 :: 1.30 HB2 :: 1.30 HB3 :: 1.30 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.87 Ave N Shift Values>> N :: 123.23(3.54) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 D 0.2 R 0.19 K 0.1 F 0.05 C 0.04 Y 0.03 N 0.02 G 0.02 C Shift Assignments>> C :: 173.94 CA :: 54.10 CB :: 42.73 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 :: 4.65 HB2 :: 2.74 HB3 :: 2.56 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.24 Ave N Shift Values>> N :: 120.65(3.86) 1.N32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.42 C 0.13 D 0.12 Y 0.11 F 0.1 L 0.03 E 0.02 M 0.01 C Shift Assignments>> C :: 176.72 CA :: 54.14 CB :: 38.32 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 :: 7.11 HA :: 4.64 HB2 :: 2.19 HB3 :: 1.29(S) HD21 :: 6.79 HD22 :: 7.37 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 :: 118.98 ND2 :: 112.15 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 T 0.09 C Shift Assignments>> C :: 173.24 CA :: 59.52 CB :: 72.14 CG2 :: 24.08 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 :: 7.40 HA :: 4.90 HB :: 4.34 HG21 :: 1.19 HG22 :: 1.19 HG23 :: 1.19 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 :: 109.79 Ave N Shift Values>> N :: 115.42(4.75) 1.W34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 177.23 CA :: 56.26 CB :: 30.94 CD1 :: 127.73 CE3 :: 121.49 CZ2 :: 114.48 CZ3 :: 120.30 CH2 :: 122.92 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 :: 8.59 HA :: 5.27 HB2 :: 2.96 HB3 :: 2.90 HD1 :: 7.14 HE1 :: 9.40 HE3 :: 6.51 HZ2 :: 6.82 HZ3 :: 6.93 HH2 :: 6.54 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 :: 120.86 NE1 :: 130.76 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 C 0.32 Q 0.1 E 0.02 C Shift Assignments>> CA :: 51.61 CB :: 32.15 CG :: 34.29 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 :: 9.55 HA :: 5.49 HB2 :: 2.15 HB3 :: 1.54 HG2 :: 2.50 HG3 :: 2.36 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 :: 121.66 Ave N Shift Values>> N :: 120.67(3.48) 1.P36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.64 C 0.35 C Shift Assignments>> C :: 178.28 CA :: 62.34 CB :: 32.72 CG :: 27.38 CD :: 50.90 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 :: 4.86 HB2 :: 2.45 HB3 :: 2.20 HG2 :: 2.08 HG3 :: 1.93 HD2 :: 3.89 HD3 :: 4.09 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.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.31 I 0.12 K 0.04 M 0.03 Q 0.03 C Shift Assignments>> C :: 177.73 CA :: 60.36 CB :: 30.29 CG :: 35.93 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 :: 8.49 HA :: 4.08 HB2 :: 2.10 HB3 :: 2.30 HG2 :: 2.45 HG3 :: 2.32 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.30 Ave N Shift Values>> N :: 120.67(3.48) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.28 K 0.12 I 0.12 Q 0.1 R 0.01 C Shift Assignments>> C :: 176.63 CA :: 58.57 CB :: 28.38 CG :: 35.68 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 :: 9.75 HA :: 4.31 HB2 :: 2.12 HB3 :: 2.12 HG2 :: 2.32 HG3 :: 2.32 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.33 Ave N Shift Values>> N :: 120.67(3.48) 1.N39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.13 D 0.07 Y 0.07 F 0.06 E 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 175.80 CA :: 53.23 CB :: 37.76 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 :: 8.31 HA :: 4.68 HB2 :: 3.18 HB3 :: 3.62 HD21 :: 6.95 HD22 :: 7.42 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 :: 119.48 ND2 :: 110.07 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.38 L 0.07 K 0.03 C Shift Assignments>> C :: 175.51 CA :: 57.15 CB :: 42.09 CG :: 29.44 CD1 :: 26.10 CD2 :: 26.26 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 :: 7.82 HA :: 4.27 HB2 :: 1.92 HB3 :: 1.92 HG :: 1.71 HD11 :: 0.80 HD12 :: 0.80 HD13 :: 0.80 HD21 :: 0.50 HD22 :: 0.50 HD23 :: 0.50 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 :: 122.73 Ave N Shift Values>> N :: 121.86(3.9) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.22 L 0.17 F 0.07 C 0.05 Y 0.05 K 0.04 C Shift Assignments>> C :: 174.75 CA :: 53.28 CB :: 40.70 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 :: 8.74 HA :: 4.97 HB2 :: 2.82 HB3 :: 2.30 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 :: 125.29 Ave N Shift Values>> N :: 120.65(3.86) 1.C42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.19 C 0.18 K 0.15 W 0.13 R 0.13 E 0.07 M 0.05 L 0.04 C Shift Assignments>> CA :: 53.09 CB :: 28.98 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.87 HA :: 5.13 HB2 :: 2.98 HB3 :: 2.36 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 :: 113.54 Ave N Shift Values>> N :: 120.17(4.64) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 179.63 CA :: 65.49 CB :: 31.30 CG :: 27.65 CD :: 50.65 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 :: 4.12 HB2 :: 2.25 HB3 :: 2.00 HG2 :: 2.05 HG3 :: 2.14 HD2 :: 3.64 HD3 :: 3.54 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.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 I 0.36 E 0.21 K 0.02 C Shift Assignments>> C :: 179.93 CA :: 59.91 CB :: 28.97 CG :: 37.28 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 :: 8.35 HA :: 4.07 HB2 :: 1.87 HB3 :: 1.87 HG2 :: 2.26 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 :: 118.43 Ave N Shift Values>> N :: 120.67(3.48) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 L 0.35 R 0.09 A 0.05 C Shift Assignments>> C :: 180.81 CA :: 56.77 CB :: 41.58 CG :: 26.67 CD1 :: 27.13 CD2 :: 21.65 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.23 HA :: 4.16 HB2 :: 1.68 HB3 :: 1.36 HG :: 1.69 HD11 :: 0.58 HD12 :: 0.58 HD13 :: 0.58 HD21 :: 0.75 HD22 :: 0.75 HD23 :: 0.75 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 :: 118.61 Ave N Shift Values>> N :: 121.86(3.9) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 C Shift Assignments>> C :: 177.23 CA :: 65.59 CB :: 38.06 CG1 :: 28.51 CG2 :: 17.15 CD1 :: 13.06 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.68 HA :: 3.38 HB :: 1.72 HG12 :: 1.29 HG13 :: 0.15 HG21 :: 0.79 HG22 :: 0.79 HG23 :: 0.79 HD11 :: 0.40 HD12 :: 0.40 HD13 :: 0.40 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.17 Ave N Shift Values>> N :: 121.46(4.28) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.31 I 0.17 K 0.07 Q 0.04 M 0.01 C Shift Assignments>> C :: 178.32 CA :: 59.75 CB :: 29.35 CG :: 36.05 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 :: 7.99 HA :: 3.89 HB2 :: 2.02 HB3 :: 1.98 HG2 :: 2.26 HG3 :: 2.18 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 :: 119.73 Ave N Shift Values>> N :: 120.67(3.48) 1.A48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.41 I 0.03 C 0.02 HN Overlap>> 1.E2 1.E2 C Shift Assignments>> C :: 180.54 CA :: 54.97 CB :: 18.09 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.64 HA :: 4.10 HB1 :: 1.47 HB2 :: 1.47 HB3 :: 1.47 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.45 Ave N Shift Values>> N :: 123.23(3.54) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.42 F 0.29 C 0.27 C Shift Assignments>> C :: 178.69 CA :: 61.11 CB :: 38.66 CD1 :: 131.67 CE1 :: 129.79 CZ :: 131.45 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 :: 7.62 HA :: 4.26 HB2 :: 3.32 HB3 :: 3.11 HD1 :: 7.18 HD2 :: 7.18 HE1 :: 7.17 HE2 :: 7.17 HZ :: 7.11 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 :: 119.60 Ave N Shift Values>> N :: 120.45(4.18) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.47 R 0.02 A 0.01 C Shift Assignments>> C :: 180.10 CA :: 57.78 CB :: 41.19 CG :: 26.84 CD1 :: 25.97 CD2 :: 22.07 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 :: 8.85 HA :: 3.64 HB2 :: 1.87 HB3 :: 1.37 HG :: 2.02 HD11 :: 0.91 HD12 :: 0.91 HD13 :: 0.91 HD21 :: 0.98 HD22 :: 0.98 HD23 :: 0.98 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 :: 122.17 Ave N Shift Values>> N :: 121.86(3.9) 1.N51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.35 Y 0.14 C 0.14 D 0.12 F 0.12 L 0.04 E 0.03 M 0.01 I 0.01 C Shift Assignments>> C :: 176.30 CA :: 54.58 CB :: 38.36 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 :: 4.51 HB2 :: 2.77 HB3 :: 2.77 HD21 :: 6.95 HD22 :: 7.50 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.73 ND2 :: 112.58 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.26 CA :: 59.51 CB :: 63.77 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.56 HA :: 4.35 HB2 :: 3.93 HB3 :: 3.76 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 :: 114.93 Ave N Shift Values>> N :: 116.28(3.52) 1.Q53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.28 C 0.22 M 0.06 E 0.05 R 0.04 C Shift Assignments>> C :: 174.95 CA :: 55.42 CB :: 29.12 CG :: 33.68 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 :: 7.41 HA :: 4.20 HB2 :: 2.06 HB3 :: 1.80 HG2 :: 2.01 HG3 :: 2.01 HE21 :: 6.74 HE22 :: 7.08 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 :: 120.84 NE2 :: 113.69 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.44 R 0.09 G 0.01 C Shift Assignments>> CA :: 57.82 CB :: 33.59 CG :: 24.84 CD :: 29.13 CE :: 42.28 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 :: 7.56 HA :: 4.05 HB2 :: 1.77 HB3 :: 1.66 HG2 :: 1.37 HG3 :: 1.33 HD2 :: 1.60 HD3 :: 1.60 HE2 :: 2.92 HE3 :: 2.92 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 126.96 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.M3L9 Overall Status: Residue type M3L not supported. 2.A1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.T3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 3.97 HG21 :: 1.17 HG22 :: 1.17 HG23 :: 1.17 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) 2.K4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.Q5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.26 HB2 :: 1.97 HB3 :: 1.94 HG2 :: 2.23 HG3 :: 2.00 HE21 :: 6.71 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) 2.T6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.04 HB :: 4.15 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) 2.A7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 3.92 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) 2.R8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.28 HB2 :: 1.72 HB3 :: 1.65 HG2 :: 1.52 HG3 :: 1.52 HD2 :: 3.07 HD3 :: 3.07 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) 2.S10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.44 HB2 :: 3.91 HB3 :: 3.87 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) 2.T11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.G12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.G13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.K14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.A15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 64 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 54 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 14 Shift Relative Order (SRO) Results: #Consistent: 68 #Suspicious: 0 C Shift Results: #Consistent: 241 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 418 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 56 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R12 HD2 = 1.89(S), Expected = 3.12, Std = 0.2400, ChiSquare = 2.9754e-07 1.R12 HD3 = 1.89(S), Expected = 3.10, Std = 0.2600, ChiSquare = 3.2580e-06 1.F21 HB2 = 1.76(S), Expected = 3.00, Std = 0.3700, ChiSquare = 8.0418e-04 1.F21 HB3 = -0.14(S), Expected = 2.93, Std = 0.4000, ChiSquare = 1.6542e-14 1.L22 HB3 = -0.16(S), Expected = 1.52, Std = 0.3600, ChiSquare = 3.0613e-06 1.N32 HB3 = 1.29(S), Expected = 2.75, Std = 0.3300, ChiSquare = 9.6781e-06