Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.41 K 0.31 M 0.12 E 0.11 R 0.02 C Shift Assignments>> C :: 178.35 CA :: 55.61 CB :: 29.68 CG :: 33.99 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>> HA :: 4.18 HB2 :: 2.00 HB3 :: 1.91 HG2 :: 2.23 HG3 :: 2.17 HE21 :: 6.76 HE22 :: 7.36 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>> NE2 :: 112.16 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.19 CA :: 61.29 CB :: 33.30 CG1 :: 22.21 CG2 :: 20.95 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 :: 4.38 HB :: 1.66 HG11 :: 0.68 HG12 :: 0.68 HG13 :: 0.68 HG21 :: 0.68 HG22 :: 0.68 HG23 :: 0.68 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 :: 119.99 Ave N Shift Values>> N :: 121.14(4.54) 1.F5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.35 Y 0.35 F 0.29 C Shift Assignments>> C :: 177.94 CA :: 56.41 CB :: 43.89 CD1 :: 132.38 CE1 :: 129.75 CZ :: 131.25 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 :: 8.83 HA :: 4.79 HB2 :: 3.11 HB3 :: 2.70 HD1 :: 6.95 HD2 :: 6.95 HE1 :: 7.04 HE2 :: 7.04 HZ :: 7.08 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.77 Ave N Shift Values>> N :: 120.45(4.18) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 M 0.04 L 0.01 C Shift Assignments>> C :: 174.22 CA :: 52.29 CB :: 19.97 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.62 HA :: 4.75 HB1 :: 1.56 HB2 :: 1.56 HB3 :: 1.56 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.27 Ave N Shift Values>> N :: 123.23(3.54) 1.V7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.25 CA :: 62.83 CB :: 34.23 CG1 :: 23.77 CG2 :: 22.53 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.06 HA :: 3.69 HB :: 1.64 HG11 :: 0.65 HG12 :: 0.65 HG13 :: 0.65 HG21 :: 0.41 HG22 :: 0.41 HG23 :: 0.41 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 :: 125.81 Ave N Shift Values>> N :: 121.14(4.54) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 M 0.32 Q 0.05 I 0.02 K 0.01 C Shift Assignments>> C :: 176.69 CA :: 57.84 CB :: 31.65 CG :: 36.14 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.96 HA :: 4.29 HB2 :: 1.82 HB3 :: 1.67 HG2 :: 2.22 HG3 :: 2.06 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 :: 127.56 Ave N Shift Values>> N :: 120.67(3.48) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.20 CA :: 57.65 CB :: 64.87 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.64 HA :: 4.21 HB2 :: 3.78 HB3 :: 3.64 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 109.51 Ave N Shift Values>> N :: 116.28(3.52) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.36 CA :: 60.06 CB :: 37.99 CG1 :: 27.86 CG2 :: 17.97 CD1 :: 12.55 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 :: 8.21 HA :: 4.21 HB :: 1.52 HG12 :: 1.10 HG13 :: 0.71 HG21 :: 0.38 HG22 :: 0.38 HG23 :: 0.38 HD11 :: 0.15 HD12 :: 0.15 HD13 :: 0.15 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.97 Ave N Shift Values>> N :: 121.46(4.28) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 R 0.48 G 0.02 C Shift Assignments>> C :: 176.18 CA :: 56.35 CB :: 32.25 CG :: 26.04 CD :: 42.62 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 :: 8.95 HA :: 4.28 HB2 :: 1.87 HB3 :: 1.24 HG2 :: 1.53 HG3 :: 1.44 HD2 :: 2.99 HD3 :: 2.79 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 :: 123.59 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.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.88 K 0.08 G 0.03 C Shift Assignments>> C :: 175.96 CA :: 55.31 CB :: 38.14 CG :: 26.06 CD :: 29.37 CE :: 42.24 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 :: 6.99 HA :: 4.67 HB2 :: 1.89 HB3 :: 1.58 HG2 :: 1.46 HG3 :: 1.61 HD2 :: 1.86 HD3 :: 1.75 HE2 :: 3.03 HE3 :: 3.03 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 :: 115.30 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.56 K 0.35 G 0.06 A 0.02 C Shift Assignments>> C :: 177.76 CA :: 54.93 CB :: 37.40 CG :: 24.64 CD :: 30.25 CE :: 42.18 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 :: 8.13 HA :: 5.31 HB2 :: 1.72 HB3 :: 1.49 HG2 :: 1.03 HG3 :: 0.93 HD2 :: 1.66 HD3 :: 1.66 HE2 :: 2.80 HE3 :: 2.76 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 :: 122.33 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R14 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> K 0.79 R 0.16 G 0.02 C Shift Assignments>> C :: 180.39 CA :: 54.13 CB :: 32.94 CG :: 25.11 CD :: 42.37 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 :: 9.30 HA :: 4.72 HB2 :: 1.56 HB3 :: 1.26 HG2 :: 1.08 HG3 :: 0.64 HD2 :: 2.01(S) HD3 :: 0.70(A) 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 :: 123.93 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (HD3 > HB2 : 0.9950) (HD3 > HB3 : 0.9958) (HD3 > HG2 : 0.9974) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.36 CA :: 60.91 CB :: 32.71 CG1 :: 20.89 CG2 :: 20.74 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 :: 8.15 HA :: 4.63 HB :: 1.72 HG11 :: 0.73 HG12 :: 0.73 HG13 :: 0.73 HG21 :: 0.57 HG22 :: 0.57 HG23 :: 0.57 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 :: 119.44 Ave N Shift Values>> N :: 121.14(4.54) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.64 K 0.28 G 0.07 C Shift Assignments>> CA :: 54.83 CB :: 33.14 CG :: 27.26 CD :: 42.94 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 :: 8.91 HA :: 4.43 HB2 :: 1.47 HB3 :: 1.15 HG2 :: 1.30 HG3 :: 1.10 HD2 :: 3.03 HD3 :: 2.70 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 :: 128.64 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.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.63 R 0.34 G 0.01 C Shift Assignments>> C :: 175.88 CA :: 56.94 CB :: 29.87 CG :: 25.19 CD :: 29.09 CE :: 42.11 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> HA :: 3.77 HB2 :: 1.87 HB3 :: 1.68 HG2 :: 1.28 HG3 :: 1.28 HD2 :: 1.58 HD3 :: 1.58 HE2 :: 2.90 HE3 :: 2.90 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.1 R 0.01 F 0.01 C Shift Assignments>> C :: 178.92 CA :: 45.29 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.22 HA2 :: 4.00 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 :: 103.05 Ave N Shift Values>> N :: 109.67(3.87) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.82 R 0.14 A 0.01 C Shift Assignments>> C :: 177.59 CA :: 54.29 CB :: 33.64 CG :: 24.08 CD :: 28.44 CE :: 41.84 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 :: 7.70 HA :: 4.55 HB2 :: 1.89 HB3 :: 1.70 HG2 :: 1.40 HG3 :: 1.34 HD2 :: 1.69 HD3 :: 1.69 HE2 :: 2.99 HE3 :: 2.99 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.71 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.68 CA :: 63.01 CB :: 31.94 CG1 :: 22.10 CG2 :: 21.93 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 :: 8.51 HA :: 4.16 HB :: 1.73 HG11 :: 0.87 HG12 :: 0.87 HG13 :: 0.87 HG21 :: 0.42 HG22 :: 0.42 HG23 :: 0.42 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 :: 124.57 Ave N Shift Values>> N :: 121.14(4.54) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.71 E 0.26 Q 0.02 C Shift Assignments>> C :: 178.22 CA :: 53.68 CB :: 35.44 CG :: 36.16 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 :: 8.87 HA :: 4.95 HB2 :: 1.76 HB3 :: 1.61 HG2 :: 2.04 HG3 :: 1.78 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 :: 126.00 Ave N Shift Values>> N :: 120.67(3.48) 1.Y22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.94 G 0.05 C Shift Assignments>> C :: 178.31 CA :: 56.16 CB :: 42.46 CD1 :: 132.73 CE1 :: 117.15 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 :: 9.30 HA :: 5.28 HB2 :: 2.71 HB3 :: 2.23 HD1 :: 6.67 HD2 :: 6.67 HE1 :: 6.48 HE2 :: 6.48 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 :: 117.63 Ave N Shift Values>> N :: 120.52(4.2) 1.L23 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> A 0.84 L 0.15 C Shift Assignments>> C :: 178.33 CA :: 53.43 CB :: 40.06 CG :: 26.43 CD1 :: 25.28 CD2 :: 20.11 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 :: 8.00 HA :: 3.64 HB2 :: 0.81 HB3 :: -1.51(A) HG :: 0.51 HD11 :: 0.30 HD12 :: 0.30 HD13 :: 0.30 HD21 :: -0.58(S) HD22 :: -0.58(S) HD23 :: -0.58(S) 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 :: 126.37 Ave N Shift Values>> N :: 121.86(3.9) 1.V24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 179.05 CA :: 63.07 CB :: 33.15 CG1 :: 21.00 CG2 :: 21.53 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 :: 8.99 HA :: 3.37 HB :: 1.40 HG11 :: -0.94(S) HG12 :: -0.94(S) HG13 :: -0.94(S) HG21 :: 0.36 HG22 :: 0.36 HG23 :: 0.36 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 :: 131.05 Ave N Shift Values>> N :: 121.14(4.54) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.55 R 0.37 G 0.07 C Shift Assignments>> C :: 176.77 CA :: 54.28 CB :: 32.72 CG :: 25.61 CD :: 28.87 CE :: 42.98 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 :: 8.02 HA :: 4.53 HB2 :: 2.01 HB3 :: 2.01 HG2 :: 1.28 HG3 :: 1.28 HD2 :: 1.56 HD3 :: 1.56 HE2 :: 2.97 HE3 :: 2.79 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 :: 125.66 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.W26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 175.67 CA :: 56.27 CB :: 30.13 CD1 :: 127.94 CE3 :: 121.00 CZ2 :: 114.23 CZ3 :: 124.03 CH2 :: 125.22 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 :: 8.26 HA :: 4.51 HB2 :: 3.30 HB3 :: 2.84 HD1 :: 7.33 HE1 :: 10.60 HE3 :: 7.43 HZ2 :: 7.51 HZ3 :: 7.13 HH2 :: 6.84 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 :: 132.02 NE1 :: 130.74 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.81 R 0.16 G 0.01 C Shift Assignments>> CA :: 58.01 CB :: 32.92 CG :: 24.82 CD :: 29.48 CE :: 42.16 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 :: 8.63 HA :: 4.22 HB2 :: 1.87 HB3 :: 1.87 HG2 :: 1.39 HG3 :: 1.39 HD2 :: 1.72 HD3 :: 1.60 HE2 :: 2.95 HE3 :: 2.95 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 126.10 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.88 L 0.09 C Shift Assignments>> C :: 178.95 CA :: 45.40 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.09 HA3 :: 3.61 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.W29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 54.54 CB :: 31.13 CD1 :: 127.17 CE3 :: 120.06 CZ2 :: 114.74 CZ3 :: 122.26 CH2 :: 124.87 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.66 HA :: 4.86 HB2 :: 3.09 HB3 :: 2.97 HD1 :: 7.04 HE1 :: 10.18 HE3 :: 6.74 HZ2 :: 7.33 HZ3 :: 6.67 HH2 :: 7.02 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 :: 120.00 NE1 :: 130.23 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.18 CB :: 31.31 CG :: 27.42 CD :: 51.25 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 :: 4.88 HB2 :: 2.67 HB3 :: 2.22 HG2 :: 2.25 HG3 :: 2.25 HD2 :: 3.91 HD3 :: 3.91 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.P31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 65.95 CB :: 31.86 CG :: 27.85 CD :: 51.10 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 :: 4.17 HB2 :: 2.33 HB3 :: 2.00 HG2 :: 2.21 HG3 :: 1.90 HD2 :: 3.93 HD3 :: 3.93 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.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.76 R 0.22 G 0.01 C Shift Assignments>> C :: 175.65 CA :: 58.54 CB :: 31.26 CG :: 23.90 CD :: 29.28 CE :: 41.96 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> HA :: 4.18 HB2 :: 1.79 HB3 :: 1.56 HG2 :: 0.96 HG3 :: 0.56 HD2 :: 1.45 HD3 :: 1.45 HE2 :: 2.73 HE3 :: 2.73 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.Y33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 177.10 CA :: 58.27 CB :: 38.38 CD1 :: 133.24 CE1 :: 118.46 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.27 HA :: 4.56 HB2 :: 3.16 HB3 :: 2.96 HD1 :: 7.22 HD2 :: 7.22 HE1 :: 6.93 HE2 :: 6.93 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 :: 117.73 Ave N Shift Values>> N :: 120.52(4.2) 1.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 178.06 CA :: 60.77 CB :: 63.49 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.71 HA :: 4.94 HB2 :: 3.57 HB3 :: 3.39 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 :: 116.43 Ave N Shift Values>> N :: 116.28(3.52) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 178.89 CA :: 59.22 CB :: 71.30 CG2 :: 23.89 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 :: 8.02 HA :: 4.73 HB :: 4.30 HG21 :: 1.25 HG22 :: 1.25 HG23 :: 1.25 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 :: 113.52 Ave N Shift Values>> N :: 115.42(4.75) 1.W36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 175.45 CA :: 56.28 CB :: 29.24 CD1 :: 127.64 CE3 :: 120.04 CZ2 :: 114.61 CZ3 :: 121.78 CH2 :: 122.89 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 :: 8.48 HA :: 4.91 HB2 :: 2.86 HB3 :: 2.64 HD1 :: 7.11 HE1 :: 9.94 HE3 :: 6.83 HZ2 :: 7.31 HZ3 :: 6.56 HH2 :: 6.64 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 :: 122.88 NE1 :: 129.37 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.68 Q 0.24 E 0.04 K 0.03 C Shift Assignments>> CA :: 51.45 CB :: 31.35 CG :: 34.16 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 :: 9.68 HA :: 5.38 HB2 :: 1.61 HB3 :: 1.61 HG2 :: 2.56 HG3 :: 2.53 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.07 Ave N Shift Values>> N :: 120.67(3.48) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 180.72 CA :: 62.02 CB :: 32.42 CG :: 26.00 CD :: 50.23 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 :: 4.75 HB2 :: 2.27 HB3 :: 2.02 HG2 :: 1.59 HG3 :: 1.07 HD2 :: 3.59 HD3 :: 3.43 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.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 I 0.18 K 0.12 Q 0.11 M 0.06 C Shift Assignments>> C :: 174.19 CA :: 60.16 CB :: 30.05 CG :: 35.56 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 :: 8.21 HA :: 4.05 HB2 :: 2.27 HB3 :: 2.27 HG2 :: 2.41 HG3 :: 2.30 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 :: 119.81 Ave N Shift Values>> N :: 120.67(3.48) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 I 0.23 K 0.16 Q 0.1 R 0.01 C Shift Assignments>> C :: 174.60 CA :: 58.69 CB :: 28.43 CG :: 35.96 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 :: 9.79 HA :: 4.29 HB2 :: 2.12 HB3 :: 2.12 HG2 :: 2.39 HG3 :: 2.23 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 :: 118.58 Ave N Shift Values>> N :: 120.67(3.48) 1.H41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.17 K 0.15 W 0.14 R 0.14 E 0.13 M 0.05 I 0.01 C Shift Assignments>> C :: 176.85 CA :: 55.76 CB :: 29.46 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 :: 4.63 HB2 :: 3.93 HB3 :: 3.56 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 :: 118.17 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 M 0.09 V 0.05 A 0.03 C Shift Assignments>> C :: 176.63 CA :: 60.37 CB :: 34.08 CG1 :: 26.93 CG2 :: 19.31 CD1 :: 9.63 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 :: 7.92 HA :: 3.96 HB :: 2.33 HG12 :: 1.67 HG13 :: 1.09 HG21 :: 0.73 HG22 :: 0.73 HG23 :: 0.73 HD11 :: 0.43 HD12 :: 0.43 HD13 :: 0.43 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.90 Ave N Shift Values>> N :: 121.46(4.28) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.84 A 0.1 R 0.04 C Shift Assignments>> C :: 176.25 CA :: 56.08 CB :: 41.24 CG :: 26.96 CD1 :: 26.08 CD2 :: 21.95 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 :: 7.84 HA :: 4.34 HB2 :: 1.64 HB3 :: 1.60 HG :: 1.73 HD11 :: 0.79 HD12 :: 0.79 HD13 :: 0.79 HD21 :: 0.77 HD22 :: 0.77 HD23 :: 0.77 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 :: 126.04 Ave N Shift Values>> N :: 121.86(3.9) 1.D44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.23 G 0.22 R 0.06 K 0.04 F 0.03 Y 0.01 C Shift Assignments>> CA :: 49.79 CB :: 42.29 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 :: 6.79 HA :: 5.20 HB2 :: 2.95 HB3 :: 2.77 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 :: 116.27 Ave N Shift Values>> N :: 120.65(3.86) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 173.30 CA :: 64.13 CB :: 32.30 CG :: 26.96 CD :: 51.37 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 :: 4.28 HB2 :: 2.39 HB3 :: 1.95 HG2 :: 2.04 HG3 :: 2.01 HD2 :: 3.94 HD3 :: 4.01 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.R46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.76 K 0.11 G 0.08 L 0.03 C Shift Assignments>> C :: 172.81 CA :: 58.65 CB :: 29.34 CG :: 27.20 CD :: 43.10 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 :: 8.40 HA :: 4.02 HB2 :: 1.90 HB3 :: 1.84 HG2 :: 1.72 HG3 :: 1.72 HD2 :: 3.23 HD3 :: 3.18 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 :: 118.37 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.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.87 G 0.07 K 0.03 A 0.01 C Shift Assignments>> C :: 173.34 CA :: 57.16 CB :: 42.90 CD1 :: 26.24 CD2 :: 22.89 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.79 HA :: 3.94 HB2 :: 1.79 HB3 :: 1.09 HD11 :: 0.77 HD12 :: 0.77 HD13 :: 0.77 HD21 :: 0.69 HD22 :: 0.69 HD23 :: 0.69 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 :: 117.86 Ave N Shift Values>> N :: 121.86(3.9) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.95 CA :: 64.76 CB :: 31.89 CG1 :: 21.52 CG2 :: 21.38 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 :: 6.74 HA :: 3.47 HB :: 2.08 HG11 :: 0.73 HG12 :: 0.73 HG13 :: 0.73 HG21 :: 0.60 HG22 :: 0.60 HG23 :: 0.60 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 :: 116.55 Ave N Shift Values>> N :: 121.14(4.54) 1.M49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 Q 0.26 K 0.04 E 0.02 C Shift Assignments>> C :: 174.70 CA :: 58.54 CB :: 32.85 CG :: 31.87 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.60 HA :: 4.09 HB2 :: 2.08 HB3 :: 1.94 HG2 :: 2.55 HG3 :: 2.52 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 :: 119.63 Ave N Shift Values>> N :: 120.09(3.57) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.64 M 0.34 I 0.01 C Shift Assignments>> C :: 173.27 CA :: 53.97 CB :: 18.33 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.82 HA :: 4.11 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 :: 119.20 Ave N Shift Values>> N :: 123.23(3.54) 1.Y51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 175.70 CA :: 60.35 CB :: 38.40 CD1 :: 133.09 CE1 :: 118.15 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 :: 7.18 HA :: 4.23 HB2 :: 3.00 HB3 :: 3.00 HD1 :: 6.98 HD2 :: 6.98 HE1 :: 6.65 HE2 :: 6.65 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 :: 118.57 Ave N Shift Values>> N :: 120.52(4.2) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.64 K 0.1 M 0.09 I 0.09 Q 0.06 C Shift Assignments>> C :: 174.99 CA :: 57.51 CB :: 30.02 CG :: 36.42 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 :: 8.08 HA :: 3.85 HB2 :: 1.99 HB3 :: 1.92 HG2 :: 2.44 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 :: 120.08 Ave N Shift Values>> N :: 120.67(3.48) 1.E53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.62 K 0.12 Q 0.08 M 0.08 I 0.07 C Shift Assignments>> C :: 175.73 CA :: 56.98 CB :: 29.82 CG :: 36.32 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 :: 7.88 HA :: 4.10 HB2 :: 1.95 HB3 :: 1.95 HG2 :: 2.30 HG3 :: 2.21 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.98 Ave N Shift Values>> N :: 120.67(3.48) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.77 R 0.21 G 0.01 C Shift Assignments>> C :: 176.08 CA :: 56.59 CB :: 33.08 CG :: 24.49 CD :: 28.99 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 :: 7.64 HA :: 4.23 HB2 :: 1.78 HB3 :: 1.72 HG2 :: 1.39 HG3 :: 1.35 HD2 :: 1.61 HD3 :: 1.61 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 :: 120.47 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.61 M 0.18 Q 0.08 K 0.07 I 0.03 C Shift Assignments>> C :: 176.76 CA :: 56.46 CB :: 30.44 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 :: 8.50 HA :: 4.20 HB2 :: 2.00 HB3 :: 1.78 HG2 :: 2.20 HG3 :: 2.15 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.81 Ave N Shift Values>> N :: 120.67(3.48) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.67 M 0.22 I 0.05 Q 0.02 K 0.01 C Shift Assignments>> CA :: 57.98 CB :: 31.22 CG :: 36.67 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 :: 7.88 HA :: 4.06 HB2 :: 1.99 HB3 :: 1.83 HG2 :: 2.15 HG3 :: 2.15 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 :: 126.98 Ave N Shift Values>> N :: 120.67(3.48) 2.M3L9 Overall Status: Residue type M3L not supported. 2.Q1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.36 HB3 :: 2.03 HG2 :: 2.51 HG3 :: 2.40 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.L2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.33 HB2 :: 1.61 HG :: 1.56 HD11 :: 0.88 HD12 :: 0.88 HD13 :: 0.88 HD21 :: 0.87 HD22 :: 0.87 HD23 :: 0.87 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) 2.A3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.T4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.40 HB :: 4.08 HG21 :: 1.29 HG22 :: 1.29 HG23 :: 1.29 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.K5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.27 HB2 :: 1.82 HB3 :: 1.74 HG2 :: 1.41 HD2 :: 1.66 HD3 :: 1.66 HE2 :: 2.97 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) 2.A6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.20 HB1 :: 1.18 HB2 :: 1.18 HB3 :: 1.18 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 2.A7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.60 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>> H :: 8.05 HA :: 4.33 HB2 :: 1.84 HB3 :: 1.78 HG2 :: 1.43 HG3 :: 1.39 HD2 :: 3.30 HD3 :: 3.30 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 :: 4.43 HB2 :: 4.40 HB3 :: 3.83 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.A11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.P12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.40 HB2 :: 2.27 HB3 :: 1.99 HG2 :: 1.90 HD2 :: 3.77 HD3 :: 3.62 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) 2.A13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.74 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) 2.T14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.G15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 67 #Clerical: 0 #Suspicious: 1 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 54 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 16 Shift Relative Order (SRO) Results: #Consistent: 69 #Suspicious: 1 C Shift Results: #Consistent: 254 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 458 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 2 N Shift Results: #Consistent: 50 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R14 HD2 = 2.01(S), Expected = 3.12, Std = 0.2400, ChiSquare = 3.7460e-06 1.R14 HD3 = 0.70(A), Expected = 3.10, Std = 0.2600, ChiSquare = 2.6870e-20 1.R14 SRO Rule Break>> HD3 > HB2 : 0.994991652754591 1.R14 SRO Rule Break>> HD3 > HB3 : 0.995794785534062 1.R14 SRO Rule Break>> HD3 > HG2 : 0.997402597402597 1.L23 HB3 = -1.51(A), Expected = 1.52, Std = 0.3600, ChiSquare = 3.8735e-17 1.L23 HD21 = -0.58(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2650e-06 1.L23 HD22 = -0.58(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2650e-06 1.L23 HD23 = -0.58(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.2650e-06 1.V24 HG11 = -0.94(S), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9177e-12 1.V24 HG12 = -0.94(S), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9177e-12 1.V24 HG13 = -0.94(S), Expected = 0.83, Std = 0.2600, ChiSquare = 9.9177e-12