Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.22 A 0.18 D 0.18 L 0.11 M 0.08 Q 0.05 C 0.04 K 0.04 E 0.02 Y 0.02 C Shift Assignments>> CA :: 53.88 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.015 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.15 M 0.12 N 0.11 A 0.09 Q 0.08 K 0.07 C 0.06 E 0.04 Y 0.03 C Shift Assignments>> CA :: 54.77 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 :: 8.348 HA :: 4.763 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 114.75 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.29 V 0.27 C 0.19 Y 0.12 E 0.03 K 0.03 Q 0.01 M 0.01 C Shift Assignments>> CA :: 60.97 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 :: 9.002 HA :: 3.383 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 :: 121.53 Ave N Shift Values>> N :: 120.67(3.48) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.08 L 0.04 A 0.01 C Shift Assignments>> CA :: 47.31 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.961 HA2 :: 3.385 HA3 :: 4.353 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.86 Ave N Shift Values>> N :: 109.67(3.87) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 Y 0.16 C 0.16 K 0.14 Q 0.12 M 0.09 L 0.06 D 0.02 V 0.01 T 0.01 C Shift Assignments>> CA :: 57.64 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 :: 7.984 HA :: 4.445 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 :: 121.77 Ave N Shift Values>> N :: 120.65(3.86) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.48 T 0.41 C 0.07 Y 0.02 C Shift Assignments>> CA :: 63.51 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 :: 8.686 HA :: 4.887 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 :: 121.8 Ave N Shift Values>> N :: 121.14(4.54) 1.Y7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.21 E 0.11 K 0.09 V 0.09 T 0.09 Q 0.06 M 0.04 L 0.02 C Shift Assignments>> CA :: 59.35 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 :: 8.975 HA :: 4.846 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 :: 125.99 Ave N Shift Values>> N :: 120.52(4.2) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.17 L 0.15 Q 0.14 K 0.11 D 0.09 E 0.09 C 0.08 Y 0.07 N 0.03 A 0.02 C Shift Assignments>> CA :: 55.98 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 :: 8.828 HA :: 5.316 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 :: 121.44 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.19 T 0.12 V 0.12 E 0.09 K 0.07 Q 0.05 M 0.03 L 0.02 C Shift Assignments>> CA :: 59.74 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.217 HA :: 4.698 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 :: 129.21 Ave N Shift Values>> N :: 120.17(4.64) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 T 0.19 V 0.18 Y 0.17 E 0.06 K 0.05 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> CA :: 60.26 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 :: 9.348 HA :: 4.035 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 :: 129.02 Ave N Shift Values>> N :: 120.67(3.48) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.22 C 0.22 V 0.22 Y 0.15 E 0.05 K 0.04 Q 0.02 M 0.02 C Shift Assignments>> CA :: 60.51 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 :: 8.903 HA :: 4.327 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 :: 122.76 Ave N Shift Values>> N :: 121.86(3.9) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.34 V 0.32 C 0.16 Y 0.09 E 0.02 K 0.02 Q 0.01 C Shift Assignments>> CA :: 61.37 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.113 HA :: 4.839 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 :: 120.27 Ave N Shift Values>> N :: 120.17(4.64) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 A 0.14 C 0.13 N 0.05 L 0.03 D 0.01 C Shift Assignments>> CA :: 48.06 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.572 HA2 :: 4.101 HA3 :: 3.558 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.14 Ave N Shift Values>> N :: 109.67(3.87) 1.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 T 0.22 V 0.21 Y 0.15 E 0.05 K 0.04 Q 0.03 M 0.02 L 0.01 HN Overlap>> 1.V15 1.V15 C Shift Assignments>> CA :: 60.48 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 :: 8.435 HA :: 3.892 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 123.63 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.47 T 0.41 C 0.08 Y 0.02 HN Overlap>> 1.Q14 1.Q14 C Shift Assignments>> CA :: 63.2 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 :: 8.449 HA :: 5.044 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 :: 123.55 Ave N Shift Values>> N :: 121.14(4.54) 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 Y 0.18 T 0.15 V 0.15 E 0.08 K 0.06 Q 0.04 M 0.03 L 0.01 C Shift Assignments>> CA :: 60 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 :: 9.354 HA :: 5.433 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 :: 118.34 Ave N Shift Values>> N :: 121.14(4.54) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.18 M 0.15 Q 0.12 D 0.11 K 0.1 E 0.08 C 0.08 Y 0.06 N 0.04 A 0.03 C Shift Assignments>> CA :: 55.7 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 :: 9.041 HA :: 5.373 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 :: 121.04 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 T 0.36 C 0.05 C Shift Assignments>> CA :: 66.28 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 :: 9.031 HA :: 3.966 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.2 Ave N Shift Values>> N :: 121.14(4.54) 1.L19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.21 C 0.2 E 0.15 K 0.12 Q 0.1 M 0.07 L 0.05 V 0.02 T 0.02 D 0.01 C Shift Assignments>> CA :: 58.11 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 :: 9.383 HA :: 4.403 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 :: 131.17 Ave N Shift Values>> N :: 121.86(3.9) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 K 0.15 C 0.13 Q 0.13 Y 0.13 M 0.1 L 0.07 D 0.03 V 0.01 C Shift Assignments>> CA :: 57.26 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 :: 7.566 HA :: 4.588 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 :: 116.39 Ave N Shift Values>> N :: 120.67(3.48) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 Y 0.21 E 0.13 K 0.11 Q 0.08 M 0.06 V 0.04 T 0.04 L 0.03 D 0.01 C Shift Assignments>> CA :: 58.7 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 :: 8.698 HA :: 4.084 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 :: 123.03 Ave N Shift Values>> N :: 120.67(3.48) 1.G22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.07 L 0.04 A 0.01 C Shift Assignments>> CA :: 47.18 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.21 HA2 :: 3.891 HA3 :: 4.124 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.54 Ave N Shift Values>> N :: 109.67(3.87) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 C 0.12 A 0.1 N 0.03 L 0.03 D 0.01 C Shift Assignments>> CA :: 47.93 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.905 HA2 :: 3.541 HA3 :: 3.948 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.81 Ave N Shift Values>> N :: 109.67(3.87) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 N 0.22 C 0.07 D 0.07 G 0.06 L 0.02 M 0.02 C Shift Assignments>> CA :: 49.08 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.504 HA2 :: 3.794 HA3 :: 4.707 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.57 Ave N Shift Values>> N :: 109.67(3.87) 1.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 T 0.4 C 0.06 Y 0.01 C Shift Assignments>> CA :: 64.35 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 :: 8.807 HA :: 4.035 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 :: 120.05 Ave N Shift Values>> N :: 115.42(4.75) 1.L26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.017 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 :: 126.99 Ave N Shift Values>> N :: 121.86(3.9) 1.V27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.48 T 0.41 C 0.07 Y 0.02 C Shift Assignments>> CA :: 63.47 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 :: 9.247 HA :: 4.264 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 :: 128.92 Ave N Shift Values>> N :: 121.14(4.54) 1.C28 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.255 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 :: 126.99 Ave N Shift Values>> N :: 120.17(4.64) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 T 0.38 C 0.05 C Shift Assignments>> CA :: 65.66 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.154 HA :: 3.859 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.88 Ave N Shift Values>> N :: 120.17(4.64) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 C 0.11 A 0.06 L 0.03 N 0.02 C Shift Assignments>> CA :: 47.74 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.141 HA2 :: 3.268 HA3 :: 3.892 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.5 Ave N Shift Values>> N :: 109.67(3.87) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.17 Q 0.14 L 0.14 K 0.12 E 0.1 C 0.09 D 0.08 Y 0.07 N 0.02 A 0.02 C Shift Assignments>> CA :: 56.15 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 :: 7.98 HA :: 4.661 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 :: 121.24 Ave N Shift Values>> N :: 120.67(3.48) 1.D32 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.756 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 :: 126.82 Ave N Shift Values>> N :: 120.65(3.86) 1.M33 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.327 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 :: 121.92 Ave N Shift Values>> N :: 120.09(3.57) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.52 T 0.4 C 0.06 Y 0.01 C Shift Assignments>> CA :: 64.73 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 :: 9.23 HA :: 4.121 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 :: 123.03 Ave N Shift Values>> N :: 121.14(4.54) 1.K35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.25 Y 0.19 T 0.13 V 0.13 E 0.08 K 0.07 Q 0.04 M 0.03 L 0.01 C Shift Assignments>> CA :: 59.83 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 :: 8.803 HA :: 3.255 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 :: 134.19(S) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q36 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> Y 0.19 C 0.18 E 0.15 K 0.13 Q 0.1 M 0.08 L 0.05 V 0.02 D 0.02 T 0.02 C Shift Assignments>> CA :: 57.95 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 :: 8.688 HA :: 3.911 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 :: 132.1(S) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 34 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 32 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 36 #Suspicious: 0 C Shift Results: #Consistent: 32 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 73 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 33 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 Error Summary: 1.K35 N = 134.19(S), Expected = 121.05, Std = 3.7700, ChiSquare = 4.9138e-04 1.Q36 N = 132.1(S), Expected = 119.89, Std = 3.6000, ChiSquare = 6.9469e-04