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.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 177.07 CA :: 63.25 CB :: 32.31 CG :: 27.1 CD :: 49.68 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 :: 4.45 HB2 :: 1.925 HB3 :: 2.308 HG2 :: 2.0 HG3 :: 2.0 HD2 :: 3.562 HD3 :: 3.594 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.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.28 R 0.05 G 0.02 A 0.01 C Shift Assignments>> C :: 177.98 CA :: 55.48 CB :: 42.5 CG :: 27.07 CD1 :: 25.0 CD2 :: 23.49 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 :: 8.51 HA :: 4.34 HB2 :: 1.584 HB3 :: 1.681 HG :: 1.66 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 HD21 :: 0.871 HD22 :: 0.871 HD23 :: 0.871 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 :: 122.08 Ave N Shift Values>> N :: 121.86(3.9) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 174.31 CA :: 45.23 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3 HA2 :: 3.947 HA3 :: 4.04 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.49 Ave N Shift Values>> N :: 109.67(3.87) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.99 CA :: 58.66 CB :: 63.95 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.24 HA :: 4.37 HB2 :: 3.8 HB3 :: 3.89 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 :: 115.81 Ave N Shift Values>> N :: 116.28(3.52) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.45 R 0.05 HN Overlap>> 1.K43 1.K43 C Shift Assignments>> C :: 176.04 CA :: 56.97 CB :: 32.88 CG :: 24.61 CE :: 42.09 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 :: 8.33 HA :: 4.18 HB2 :: 1.59 HG2 :: 1.14 HE2 :: 2.89 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 :: 122.09 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.48 C 0.26 F 0.25 C Shift Assignments>> C :: 174.79 CA :: 57.71 CB :: 39.13 CD1 :: 133.31 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 :: 8.054 HA :: 4.55 HB2 :: 2.73 HB3 :: 3.203 HD1 :: 7.07 HE1 :: 6.791 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 :: 119.21 Ave N Shift Values>> N :: 120.52(4.2) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 M 0.29 E 0.21 Q 0.01 C Shift Assignments>> C :: 174.74 CA :: 54.77 CB :: 32.69 CG :: 36.6 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 :: 7.682 HA :: 4.48 HB2 :: 1.609 HB3 :: 1.675 HG2 :: 1.911 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 :: 120.922 Ave N Shift Values>> N :: 120.67(3.48) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.22 C 0.2 M 0.19 K 0.18 E 0.04 R 0.04 H 0.04 V 0.02 Y 0.01 C Shift Assignments>> C :: 176.32 CA :: 56.93 CB :: 34.0 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.761 HA :: 4.7 HB2 :: 3.209 HB3 :: 3.788 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 :: 128.37 Ave N Shift Values>> N :: 120.17(4.64) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.59 C 0.39 S 0.01 C Shift Assignments>> C :: 176.93 CA :: 64.24 CB :: 32.95 CG :: 27.39 CD :: 52.18 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 :: 4.52 HB2 :: 1.81 HB3 :: 2.417 HG2 :: 1.9 HG3 :: 1.639 HD2 :: 4.051 HD3 :: 4.281 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.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 176.38 CA :: 64.27 CB :: 38.9 CG1 :: 27.99 CG2 :: 16.75 CD1 :: 14.54 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 :: 9.1 HA :: 4.076 HB :: 2.024 HG12 :: 1.064 HG13 :: 1.785 HG21 :: 0.974 HG22 :: 0.974 HG23 :: 0.974 HD11 :: 0.557 HD12 :: 0.557 HD13 :: 0.557 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 :: 119.0 Ave N Shift Values>> N :: 121.46(4.28) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.13 R 0.12 V 0.11 E 0.1 H 0.1 M 0.1 Q 0.04 C Shift Assignments>> C :: 175.93 CA :: 59.17 CB :: 31.79 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.25 HA :: 4.7 HB2 :: 3.164 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.48 Ave N Shift Values>> N :: 120.17(4.64) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 L 0.34 A 0.03 C Shift Assignments>> C :: 175.82 CA :: 56.54 CB :: 38.2 CG :: 27.15 CD1 :: 25.41 CD2 :: 22.75 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 :: 8.19 HA :: 4.131 HB2 :: 1.624 HB3 :: 2.102 HG :: 1.39 HD11 :: 0.878 HD12 :: 0.878 HD13 :: 0.878 HD21 :: 0.815 HD22 :: 0.815 HD23 :: 0.815 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.M14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.38 M 0.36 C 0.25 C Shift Assignments>> C :: 174.87 CA :: 53.79 CB :: 35.8 CG :: 32.6 CE :: 17.3 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.26 HA :: 4.781 HB2 :: 2.125 HB3 :: 2.49 HG2 :: 2.531 HG3 :: 2.67 HE1 :: 2.14 HE2 :: 2.14 HE3 :: 2.14 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 :: 119.05 Ave N Shift Values>> N :: 120.09(3.57) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.18 C 0.01 C Shift Assignments>> C :: 177.52 CA :: 52.89 CB :: 18.61 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0 HA :: 4.322 HB1 :: 1.395 HB2 :: 1.395 HB3 :: 1.395 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.29 Ave N Shift Values>> N :: 123.23(3.54) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 L 0.26 G 0.21 R 0.19 HN Overlap>> 1.R38 1.R38 C Shift Assignments>> C :: 178.04 CA :: 56.18 CB :: 44.21 CG :: 27.76 CD1 :: 24.05 CD2 :: 26.63 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 :: 7.65 HA :: 4.406 HB2 :: 1.088 HB3 :: 1.698 HG :: 1.444 HD11 :: 0.838 HD12 :: 0.838 HD13 :: 0.838 HD21 :: 0.702 HD22 :: 0.702 HD23 :: 0.702 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 :: 119.3 Ave N Shift Values>> N :: 121.86(3.9) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.36 G 0.11 K 0.05 C Shift Assignments>> C :: 175.8 CA :: 55.27 CB :: 31.85 CG :: 26.55 CD :: 43.66 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 :: 8.68 HA :: 4.57 HB2 :: 1.887 HB3 :: 2.02 HG2 :: 1.89 HG3 :: 1.683 HD2 :: 3.265 HD3 :: 3.355 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 :: 125.98 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.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.34 I 0.16 K 0.05 Q 0.01 L 0.01 C Shift Assignments>> C :: 174.68 CA :: 56.84 CB :: 27.98 CG :: 36.95 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 :: 9.03 HA :: 3.846 HB2 :: 2.277 HB3 :: 2.11 HG2 :: 2.243 HG3 :: 2.293 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 :: 126.31 Ave N Shift Values>> N :: 120.67(3.48) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.68 L 0.2 C 0.07 M 0.01 C Shift Assignments>> C :: 178.54 CA :: 53.0 CB :: 21.35 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.14 HA :: 4.45 HB1 :: 1.309 HB2 :: 1.309 HB3 :: 1.309 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.77 Ave N Shift Values>> N :: 123.23(3.54) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 V 0.32 C Shift Assignments>> C :: 173.55 CA :: 59.23 CB :: 35.47 CG1 :: 21.77 CG2 :: 20.56 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 :: 9.12 HA :: 4.817 HB :: 1.99 HG11 :: 0.922 HG12 :: 0.922 HG13 :: 0.922 HG21 :: 0.974 HG22 :: 0.974 HG23 :: 0.974 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 :: 116.22 Ave N Shift Values>> N :: 121.14(4.54) 1.Q21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 C 0.3 Q 0.11 E 0.04 C Shift Assignments>> C :: 175.42 CA :: 53.35 CB :: 32.47 CG :: 34.3 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.99 HA :: 5.566 HB2 :: 1.791 HB3 :: 1.862 HG2 :: 2.058 HG3 :: 2.467 HE21 :: 7.54 HE22 :: 6.772 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 :: 121.52 NE2 :: 111.56 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 T 0.21 S 0.09 C Shift Assignments>> CA :: 59.83 CB :: 67.45 CG2 :: 23.63 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 :: 8.76 HA :: 5.0 HB :: 4.81 HG21 :: 1.42 HG22 :: 1.42 HG23 :: 1.42 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 :: 113.66 Ave N Shift Values>> N :: 115.42(4.75) 1.P23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.22 C Shift Assignments>> C :: 176.67 CA :: 65.66 CB :: 31.73 CG :: 28.7 CD :: 51.02 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 :: 4.48 HB2 :: 2.54 HB3 :: 2.172 HG2 :: 2.324 HG3 :: 2.168 HD2 :: 3.999 HD3 :: 4.122 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.C24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 K 0.18 C 0.14 H 0.13 E 0.13 R 0.1 L 0.04 I 0.03 M 0.02 C Shift Assignments>> C :: 174.77 CA :: 56.9 CB :: 28.52 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.448 HA :: 4.57 HB2 :: 2.89 HB3 :: 3.406 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 :: 110.37 Ave N Shift Values>> N :: 120.17(4.64) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.04 CA :: 45.78 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.08 HA2 :: 3.649 HA3 :: 3.96 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.16 Ave N Shift Values>> N :: 109.67(3.87) 1.H26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 H 0.16 Y 0.05 C Shift Assignments>> C :: 172.27 CA :: 59.56 CB :: 33.58 CD2 :: 118.28 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.71 HA :: 4.53 HB2 :: 2.625 HB3 :: 2.914 HD2 :: 7.22 HE1 :: 8.065 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.79 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.3 G 0.17 K 0.09 C Shift Assignments>> C :: 174.28 CA :: 54.55 CB :: 33.7 CG :: 27.83 CD :: 43.67 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 :: 7.706 HA :: 5.49 HB2 :: 1.478 HG2 :: 1.468 HG3 :: 1.376 HD2 :: 2.926 HD3 :: 2.967 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 :: 119.08 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.F28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.15 C 0.08 C Shift Assignments>> C :: 175.61 CA :: 55.37 CB :: 46.57 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 :: 8.384 HA :: 5.267 HB2 :: 2.266 HB3 :: 3.322 HD1 :: 7.17 HE1 :: 7.0 HZ :: 7.1 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 :: 115.94 Ave N Shift Values>> N :: 120.45(4.18) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 V 0.19 R 0.1 E 0.09 K 0.08 H 0.07 M 0.05 P 0.04 Q 0.03 I 0.02 C Shift Assignments>> C :: 179.18 CA :: 60.3 CB :: 31.4 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.75 HA :: 4.34 HB2 :: 3.45 HB3 :: 3.69 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.65 Ave N Shift Values>> N :: 120.17(4.64) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 K 0.35 R 0.07 G 0.01 C Shift Assignments>> C :: 177.69 CA :: 61.37 CB :: 32.12 CG :: 25.34 CD :: 29.79 CE :: 42.08 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 :: 8.27 HA :: 3.867 HB2 :: 1.918 HB3 :: 2.467 HG2 :: 1.226 HG3 :: 1.418 HD2 :: 1.657 HE2 :: 2.845 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 :: 126.59 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 M 0.44 C 0.03 I 0.02 C Shift Assignments>> C :: 181.24 CA :: 55.04 CB :: 18.59 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.94 HA :: 4.022 HB1 :: 1.466 HB2 :: 1.466 HB3 :: 1.466 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 115.65 Ave N Shift Values>> N :: 123.23(3.54) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.28 V 0.23 P 0.22 C 0.21 C Shift Assignments>> C :: 177.99 CA :: 63.73 CB :: 29.91 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.01 HA :: 3.986 HB2 :: 2.915 HB3 :: 3.089 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 :: 115.83 Ave N Shift Values>> N :: 120.17(4.64) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 I 0.12 C Shift Assignments>> C :: 175.89 CA :: 59.31 CB :: 37.96 CG1 :: 30.209 CG2 :: 20.69 CD1 :: 13.0 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 :: 8.05 HA :: 4.0 HB :: 1.177 HG12 :: 0.785 HG13 :: 1.077 HG21 :: 1.08 HG22 :: 1.08 HG23 :: 1.08 HD11 :: 0.05 HD12 :: 0.05 HD13 :: 0.05 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 :: 118.8 Ave N Shift Values>> N :: 121.46(4.28) 1.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 177.91 CA :: 65.44 CB :: 36.71 CG1 :: 29.43 CG2 :: 16.75 CD1 :: 12.47 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 :: 8.0 HA :: 3.61 HB :: 1.83 HG12 :: 1.148 HG13 :: 1.635 HG21 :: 0.812 HG22 :: 0.812 HG23 :: 0.812 HD11 :: 0.722 HD12 :: 0.722 HD13 :: 0.722 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 :: 124.36 Ave N Shift Values>> N :: 121.46(4.28) 1.K35 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 R 0.14 G 0.02 C Shift Assignments>> C :: 177.5 CA :: 59.75 CB :: 32.16 CG :: 29.46(S) CD :: 24.98(S) CE :: 42.31 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 :: 7.21 HA :: 3.914 HB2 :: 1.841 HB3 :: 1.964 HG2 :: 1.683 HD2 :: 1.379 HD3 :: 1.478 HE2 :: 2.989 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 :: 119.55 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.82 CA :: 62.02 CB :: 64.09 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 :: 4.109 HB2 :: 4.09 HB3 :: 3.73 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.73 Ave N Shift Values>> N :: 116.28(3.52) 1.I37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 C 0.2 C Shift Assignments>> C :: 178.58 CA :: 63.56 CB :: 38.03 CG1 :: 28.94 CG2 :: 17.33 CD1 :: 14.16 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 :: 8.47 HA :: 4.123 HB :: 1.745 HG12 :: 1.737 HG13 :: 0.869 HG21 :: 0.539 HG22 :: 0.539 HG23 :: 0.539 HD11 :: 0.611 HD12 :: 0.611 HD13 :: 0.611 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 :: 120.74 Ave N Shift Values>> N :: 121.46(4.28) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.42 G 0.1 K 0.02 HN Overlap>> 1.L16 1.L16 C Shift Assignments>> C :: 178.18 CA :: 59.08 CB :: 30.31 CG :: 27.3 CD :: 43.64 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 :: 7.68 HA :: 3.96 HB2 :: 1.881 HB3 :: 1.95 HG2 :: 1.625 HG3 :: 1.829 HD2 :: 3.144 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 :: 119.3 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.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.21 K 0.19 D 0.17 F 0.15 Y 0.11 C 0.06 R 0.03 N 0.02 I 0.01 C Shift Assignments>> C :: 177.41 CA :: 56.25 CB :: 41.41 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 :: 8.44 HA :: 4.587 HB2 :: 2.689 HB3 :: 2.651 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 :: 117.33 Ave N Shift Values>> N :: 120.65(3.86) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 M 0.03 L 0.03 C 0.03 C Shift Assignments>> CA :: 52.31 CB :: 20.31 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.01 HA :: 4.596 HB1 :: 1.449 HB2 :: 1.449 HB3 :: 1.449 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.57 Ave N Shift Values>> N :: 123.23(3.54) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.33 L 0.28 R 0.22 C 0.04 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> CA :: 44.16 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.57 HA2 :: 3.814 HA3 :: 4.472 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.9 Ave N Shift Values>> N :: 109.67(3.87) 1.H42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.23 L 0.18 C 0.14 Q 0.14 H 0.09 K 0.07 E 0.06 I 0.04 C Shift Assignments>> C :: 175.18 CA :: 56.67 CB :: 27.37 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>> HA :: 4.534 HB2 :: 3.04 HB3 :: 3.537 HD2 :: 7.18 HE1 :: 8.065 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) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.34 A 0.04 G 0.03 R 0.03 HN Overlap>> 1.K6 1.K6 C Shift Assignments>> C :: 174.16 CA :: 54.08 CB :: 35.82 CG :: 23.65 CD :: 29.64 CE :: 42.36 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.374 HA :: 5.2 HB2 :: 1.274 HB3 :: 1.525 HG2 :: 0.963 HD2 :: 1.46 HD3 :: 1.525 HE2 :: 2.899 HE3 :: 2.836 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 :: 122.12 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.17 C 0.15 E 0.14 M 0.12 Q 0.11 K 0.1 V 0.01 C Shift Assignments>> C :: 176.03 CA :: 56.46 CB :: 30.94 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.154 HA :: 4.37 HB2 :: 2.97 HB3 :: 3.573 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 :: 126.19 Ave N Shift Values>> N :: 120.17(4.64) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 177.15 CA :: 63.95 CB :: 31.99 CG :: 27.06 CD :: 50.59 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 :: 4.37 HB2 :: 1.927 HB3 :: 2.15 HG2 :: 1.683 HG3 :: 1.746 HD2 :: 3.807 HD3 :: 3.508 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.V46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 176.9 CA :: 65.21 CB :: 32.33 CG1 :: 21.44 CG2 :: 21.06 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.68 HA :: 3.777 HB :: 1.396 HG11 :: 0.681 HG12 :: 0.681 HG13 :: 0.681 HG21 :: 0.632 HG22 :: 0.632 HG23 :: 0.632 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 :: 121.43 Ave N Shift Values>> N :: 121.14(4.54) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 R 0.24 D 0.17 K 0.07 F 0.04 C 0.04 G 0.04 Y 0.02 N 0.01 C Shift Assignments>> C :: 176.39 CA :: 54.23 CB :: 43.09 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 :: 7.39 HA :: 4.88 HB2 :: 2.644 HB3 :: 3.317 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 :: 114.91 Ave N Shift Values>> N :: 120.65(3.86) 1.N48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.2 N 0.19 C 0.18 F 0.16 E 0.07 D 0.07 I 0.03 M 0.03 L 0.02 C Shift Assignments>> C :: 174.3 CA :: 55.67 CB :: 38.04 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 :: 8.52 HA :: 4.33 HB2 :: 3.04 HD21 :: 7.476 HD22 :: 6.83 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.66 ND2 :: 113.49 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.36 M 0.06 K 0.05 I 0.05 Q 0.03 C Shift Assignments>> C :: 176.45 CA :: 56.95 CB :: 30.03 CG :: 36.63 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 :: 8.73 HA :: 4.212 HB2 :: 2.109 HG2 :: 2.109 HG3 :: 2.324 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 :: 120.63 Ave N Shift Values>> N :: 120.67(3.48) 1.I50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.75 C 0.24 C Shift Assignments>> C :: 175.37 CA :: 62.92 CB :: 37.83 CG1 :: 28.65 CG2 :: 17.44 CD1 :: 12.67 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 :: 8.52 HA :: 4.02 HB :: 1.818 HG12 :: 1.338 HG13 :: 1.729 HG21 :: 0.969 HG22 :: 0.969 HG23 :: 0.969 HD11 :: 0.965 HD12 :: 0.965 HD13 :: 0.965 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 :: 122.42 Ave N Shift Values>> N :: 121.46(4.28) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 L 0.25 C 0.17 C Shift Assignments>> C :: 173.03 CA :: 54.05 CB :: 45.45 CG :: 26.87 CD1 :: 24.44 CD2 :: 26.12 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 :: 7.58 HA :: 4.64 HB2 :: 1.254 HB3 :: 1.359 HG :: 1.362 HD11 :: 0.93 HD12 :: 0.93 HD13 :: 0.93 HD21 :: 0.768 HD22 :: 0.768 HD23 :: 0.768 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 :: 127.92 Ave N Shift Values>> N :: 121.86(3.9) 1.L52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.15 G 0.11 A 0.08 R 0.04 C Shift Assignments>> C :: 178.46 CA :: 52.85 CB :: 43.35 CG :: 27.59 CD1 :: 24.98 CD2 :: 22.93 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 :: 8.06 HA :: 4.612 HB2 :: 1.518 HB3 :: 1.569 HG :: 1.55 HD11 :: 0.854 HD12 :: 0.854 HD13 :: 0.854 HD21 :: 0.745 HD22 :: 0.745 HD23 :: 0.745 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 :: 121.98 Ave N Shift Values>> N :: 121.86(3.9) 1.E53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 I 0.31 E 0.22 K 0.01 C Shift Assignments>> C :: 177.44 CA :: 60.18 CB :: 29.66 CG :: 37.32 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 :: 9.17 HA :: 3.69 HB2 :: 2.018 HG2 :: 2.27 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.46 Ave N Shift Values>> N :: 120.67(3.48) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 C 0.19 E 0.11 Y 0.08 M 0.07 F 0.06 D 0.03 K 0.01 C Shift Assignments>> C :: 175.87 CA :: 53.87 CB :: 37.05 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 :: 8.15 HA :: 4.534 HB2 :: 2.72 HB3 :: 3.026 HD21 :: 6.653 HD22 :: 7.505 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 :: 113.14 ND2 :: 110.78 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 K 0.24 C 0.23 E 0.14 M 0.04 R 0.02 C Shift Assignments>> C :: 174.79 CA :: 55.59 CB :: 29.14 CG :: 34.52 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 :: 7.67 HA :: 4.276 HB2 :: 2.28 HB3 :: 2.18 HG2 :: 2.34 HG3 :: 2.34 HE21 :: 7.513 HE22 :: 6.727 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 :: 118.0 NE2 :: 111.08 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.7 C 0.21 R 0.05 A 0.01 G 0.01 C Shift Assignments>> C :: 173.08 CA :: 54.29 CB :: 42.19 CG :: 26.43 CD1 :: 26.13 CD2 :: 24.048 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 :: 6.965 HA :: 4.428 HB2 :: 0.95 HB3 :: 1.725 HG :: 1.708 HD11 :: 0.83 HD12 :: 0.83 HD13 :: 0.83 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 :: 117.69 Ave N Shift Values>> N :: 121.86(3.9) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.28 D 0.25 F 0.12 Y 0.12 L 0.1 C 0.09 C Shift Assignments>> C :: 176.36 CA :: 54.42 CB :: 39.51 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 :: 8.303 HA :: 5.183 HB2 :: 2.99 HB3 :: 3.16 HD1 :: 7.264 HE1 :: 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 :: 121.036 Ave N Shift Values>> N :: 120.45(4.18) 1.P58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.6 CA :: 63.57 CB :: 32.24 CG :: 27.61 CD :: 50.78 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 :: 4.61 HB2 :: 1.987 HB3 :: 2.38 HG2 :: 2.034 HG3 :: 2.108 HD2 :: 3.718 HD3 :: 3.849 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.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 D 0.25 K 0.16 R 0.08 F 0.07 Y 0.05 C 0.04 N 0.04 C Shift Assignments>> C :: 175.96 CA :: 54.47 CB :: 42.02 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 :: 8.18 HA :: 4.594 HB2 :: 2.408 HB3 :: 2.548 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 :: 121.16 Ave N Shift Values>> N :: 120.65(3.86) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.51 D 0.17 C 0.09 Y 0.07 F 0.07 L 0.04 C Shift Assignments>> C :: 174.94 CA :: 53.23 CB :: 38.79 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.28 HA :: 4.65 HB2 :: 2.726 HD21 :: 7.537 HD22 :: 6.84 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 :: 119.52 ND2 :: 112.48 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.29 C 0.15 I 0.11 D 0.05 L 0.05 N 0.01 C Shift Assignments>> C :: 175.18 CA :: 58.02 CB :: 39.44 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 :: 8.13 HA :: 4.53 HB2 :: 3.058 HB3 :: 3.16 HD1 :: 7.228 HD2 :: 7.31 HE1 :: 7.31 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 :: 120.3 Ave N Shift Values>> N :: 120.45(4.18) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.08 C 0.01 C Shift Assignments>> C :: 176.23 CA :: 52.39 CB :: 19.29 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.02 HA :: 4.273 HB1 :: 1.336 HB2 :: 1.336 HB3 :: 1.336 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.72 Ave N Shift Values>> N :: 123.23(3.54) 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.47 R 0.04 G 0.01 C Shift Assignments>> CA :: 57.68 CB :: 33.8 CG :: 24.78 CE :: 42.29 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 :: 7.75 HA :: 4.103 HB2 :: 1.672 HB3 :: 1.815 HG2 :: 1.383 HE2 :: 2.988 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 :: 126.02 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 62 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 61 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 63 #Suspicious: 0 C Shift Results: #Consistent: 254 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 413 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 61 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K35 Typing: Suspicious 1.K35 CG = 29.46(S), Expected = 24.89, Std = 1.1300, ChiSquare = 5.2491e-05 1.K35 CD = 24.98(S), Expected = 28.96, Std = 1.0800, ChiSquare = 2.2854e-04