Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> R 0.52 L 0.34 G 0.06 K 0.05 I 0.01 C Shift Assignments>> C :: 170.51 CA :: 43.23 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.3 T 0.24 V 0.23 P 0.07 S 0.05 W 0.04 R 0.01 K 0.01 C Shift Assignments>> C :: 176.83 CA :: 61.50 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 :: 8.523 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 :: 119.81 Ave N Shift Values>> N :: 121.46(4.28) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.15 R 0.03 C Shift Assignments>> C :: 173.60 CA :: 45.02 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.578 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.75 Ave N Shift Values>> N :: 109.67(3.87) 1.A4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 A 0.22 Q 0.14 R 0.13 K 0.11 W 0.09 S 0.01 C Shift Assignments>> C :: 180.73(D) CA :: 54.45(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.188 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.36 Ave N Shift Values>> N :: 123.23(3.54) 1.V5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.26 V 0.24 T 0.18 P 0.17 I 0.13 C Shift Assignments>> C :: 177.72(D) CA :: 65.03(D) 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 :: 7.613(D) 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 :: 118.96(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.21 K 0.18 R 0.16 Q 0.14 S 0.12 L 0.08 I 0.02 V 0.01 T 0.01 C Shift Assignments>> C :: 179.55(D) CA :: 57.52(D) 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 :: 8.327(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.19(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.21 S 0.2 K 0.14 R 0.13 Q 0.11 L 0.05 I 0.05 V 0.03 T 0.03 C Shift Assignments>> C :: 179.25(D) CA :: 58.22(D) 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 :: 7.811(D) 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 :: 119.44(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.29 S 0.22 T 0.2 I 0.14 P 0.13 C Shift Assignments>> C :: 178.45(D) CA :: 65.69(D) 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 :: 7.610(D) 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 :: 119.19(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 W 0.19 R 0.18 Q 0.16 S 0.1 L 0.09 I 0.02 V 0.01 T 0.01 C Shift Assignments>> C :: 177.46(D) CA :: 57.23(D) 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 :: 8.131(D) 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 :: 118.03(D) Ave N Shift Values>> N :: 121.86(3.9) 1.T10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.27 V 0.23 P 0.18 T 0.17 I 0.12 C Shift Assignments>> C :: 176.69(D) CA :: 64.86(D) 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 :: 8.184(D) 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 :: 109.66(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.24 S 0.24 V 0.19 T 0.16 I 0.13 C Shift Assignments>> C :: 176.57(D) CA :: 63.56(D) 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 :: 7.950(D) 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 :: 112.69(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.92 L 0.07 C Shift Assignments>> C :: 174.41(D) CA :: 46.09(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.343(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.68(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.27 W 0.18 K 0.11 R 0.1 I 0.09 Q 0.08 V 0.06 T 0.05 L 0.03 C Shift Assignments>> CA :: 58.89(D) 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 :: 8.188(D) 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 :: 121.22(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.32 T 0.21 S 0.19 I 0.14 P 0.11 C Shift Assignments>> C :: 179.35(D) CA :: 66.02(D) 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) 1.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 A 0.23 Q 0.14 R 0.13 K 0.11 W 0.09 S 0.01 C Shift Assignments>> C :: 180.68(D) CA :: 54.40(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.389(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.06(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.22 K 0.16 R 0.15 S 0.15 Q 0.13 L 0.07 I 0.03 V 0.02 T 0.01 C Shift Assignments>> C :: 178.06(D) CA :: 57.75(D) 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 :: 8.087(D) 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 :: 121.12(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.26 V 0.24 T 0.18 P 0.17 I 0.13 C Shift Assignments>> C :: 178.09(D) CA :: 64.97(D) 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 :: 8.522(D) 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 :: 118.88(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.3 T 0.24 V 0.22 S 0.06 P 0.06 W 0.04 R 0.01 K 0.01 C Shift Assignments>> C :: 176.53(D) CA :: 61.36(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.213(D) 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 :: 113.70(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.27 V 0.25 I 0.23 P 0.12 S 0.07 W 0.02 C Shift Assignments>> C :: 178.34(D) CA :: 62.14(D) 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 :: 8.114(D) 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 :: 123.30(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.I20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.27 S 0.23 T 0.19 P 0.14 I 0.13 C Shift Assignments>> C :: 177.73(D) CA :: 65.51(D) 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 :: 8.636(D) 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 :: 118.42(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.22 I 0.16 W 0.15 T 0.11 V 0.11 K 0.07 R 0.07 Q 0.05 L 0.02 C Shift Assignments>> C :: 179.35(D) CA :: 59.66(D) 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 :: 8.312(D) 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 :: 117.64(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.22 W 0.2 K 0.13 R 0.13 Q 0.1 I 0.05 L 0.05 V 0.03 T 0.03 C Shift Assignments>> C :: 178.74(D) CA :: 58.33(D) 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 :: 7.844(D) 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 :: 118.34(D) 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: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.2 Q 0.2 R 0.18 K 0.16 W 0.13 S 0.04 A 0.03 C Shift Assignments>> C :: 179.12(D) CA :: 56.06(D) 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 :: 8.017(D) 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 :: 119.02(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.22 K 0.17 R 0.16 Q 0.14 S 0.13 L 0.07 I 0.03 V 0.02 T 0.01 C Shift Assignments>> C :: 177.47(D) CA :: 57.63(D) 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 :: 8.374(D) 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 :: 119.32(D) 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.Q25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.21 R 0.19 K 0.18 L 0.16 W 0.14 S 0.05 A 0.02 I 0.01 C Shift Assignments>> C :: 176.51(D) CA :: 56.39(D) 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 :: 7.829(D) 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 :: 119.02(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 Q 0.18 R 0.17 K 0.15 W 0.12 A 0.05 S 0.03 C Shift Assignments>> CA :: 55.70(D) 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 :: 7.991(D) 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 :: 119.88(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) ########################################################################### Overall Results: #Consistent: 3 #Clerical: 23 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 26 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 26 #Suspicious: 0 C Shift Results: #Consistent: 6 #Duplicate: 44 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 3 #Duplicate: 21 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 3 #Duplicate: 21 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.A4 C = 180.73(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.6039e-01 1.A4 CA = 54.45(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.0822e-01 1.V5 C = 177.72(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.6905e-01 1.V5 CA = 65.03(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.7448e-01 1.V5 H = 7.613(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.1228e-01 1.V5 N = 118.96(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.3110e-01 1.L6 C = 179.55(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.9604e-01 1.L6 CA = 57.52(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.7238e-01 1.L6 H = 8.327(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8137e-01 1.L6 N = 119.19(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.9359e-01 1.K7 C = 179.25(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.9189e-01 1.K7 CA = 58.22(D), Expected = 56.95, Std = 2.2000, ChiSquare = 5.6376e-01 1.K7 H = 7.811(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.2760e-01 1.K7 N = 119.44(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.6934e-01 1.V8 C = 178.45(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.3636e-01 1.V8 CA = 65.69(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.6319e-01 1.V8 H = 7.610(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.1014e-01 1.V8 N = 119.19(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.6755e-01 1.L9 C = 177.46(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.1237e-01 1.L9 CA = 57.23(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.4973e-01 1.L9 H = 8.131(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.7894e-01 1.L9 N = 118.03(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.2607e-01 1.T10 C = 176.69(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.2186e-01 1.T10 CA = 64.86(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.0806e-01 1.T10 H = 8.184(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.2803e-01 1.T10 N = 109.66(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.2527e-01 1.T11 C = 176.57(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.4874e-01 1.T11 CA = 63.56(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.0489e-01 1.T11 H = 7.950(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.3997e-01 1.T11 N = 112.69(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.6547e-01 1.G12 C = 174.41(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.7393e-01 1.G12 CA = 46.09(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.8078e-01 1.G12 H = 8.343(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.8404e-01 1.G12 N = 110.68(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.9411e-01 1.L13 CA = 58.89(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.2473e-01 1.L13 H = 8.188(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4848e-01 1.L13 N = 121.22(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.6965e-01 1.P14 C = 179.35(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.5096e-02 1.P14 CA = 66.02(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.6771e-02 1.A15 C = 180.68(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.6750e-01 1.A15 CA = 54.40(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.2454e-01 1.A15 H = 7.389(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.7648e-01 1.A15 N = 119.06(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.3881e-01 1.L16 C = 178.06(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8892e-01 1.L16 CA = 57.75(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.1731e-01 1.L16 H = 8.087(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.2587e-01 1.L16 N = 121.12(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4951e-01 1.I17 C = 178.09(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.4334e-01 1.I17 CA = 64.97(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.0994e-01 1.I17 H = 8.522(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.2193e-01 1.I17 N = 118.88(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.4664e-01 1.S18 C = 176.53(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.6680e-01 1.S18 CA = 61.36(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.0218e-01 1.S18 H = 8.213(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0959e-01 1.S18 N = 113.70(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.6359e-01 1.W19 C = 178.34(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.6939e-01 1.W19 CA = 62.14(D), Expected = 57.66, Std = 2.5800, ChiSquare = 8.2487e-02 1.W19 H = 8.114(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.2370e-01 1.W19 N = 123.30(D), Expected = 121.68, Std = 4.1800, ChiSquare = 6.9834e-01 1.I20 C = 177.73(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.2750e-01 1.I20 CA = 65.51(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.4561e-01 1.I20 H = 8.636(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.0061e-01 1.I20 N = 118.42(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.7753e-01 1.K21 C = 179.35(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.7542e-01 1.K21 CA = 59.66(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.1802e-01 1.K21 H = 8.312(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.3887e-01 1.K21 N = 117.64(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.6573e-01 1.R22 C = 178.74(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.5106e-01 1.R22 CA = 58.33(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.9947e-01 1.R22 H = 7.844(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.1622e-01 1.R22 N = 118.34(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.0383e-01 1.K23 C = 179.12(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.1498e-01 1.K23 CA = 56.06(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.8581e-01 1.K23 H = 8.017(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7309e-01 1.K23 N = 119.02(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.9026e-01 1.R24 C = 177.47(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.0155e-01 1.R24 CA = 57.63(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.0967e-01 1.R24 H = 8.374(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.2613e-01 1.R24 N = 119.32(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.8756e-01 1.Q25 C = 176.51(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.1831e-01 1.Q25 CA = 56.39(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.3297e-01 1.Q25 H = 7.829(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.0752e-01 1.Q25 N = 119.02(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.0904e-01 1.Q26 CA = 55.70(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.8434e-01 1.Q26 H = 7.991(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.9792e-01 1.Q26 N = 119.88(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.9778e-01