Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.L1 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Anomalous PRTL>> L 0.53 C 0.25 G 0.11 R 0.08 C Shift Assignments>> C :: 171.2 CA :: 54.2 CB :: 43.3 CG :: 26.4 CD1 :: 26.4 CD2 :: 22.1 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) N Shift Assignments>> N :: 40.2(A) Ave N Shift Values>> N :: 121.98(4.07) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> C 0.41 Q 0.41 E 0.17 C Shift Assignments>> C :: 175.3 CA :: 54.4 CB :: 30.8 CG :: 33.6 CD :: 180.6 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> N 0.35 D 0.34 C 0.14 L 0.09 Y 0.03 K 0.02 C Shift Assignments>> C :: 175.3 CA :: 51.3 CB :: 40.5 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 121.2 Ave N Shift Values>> N :: 119.95(4.79) 1.H4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> H 0.46 C 0.33 W 0.2 C Shift Assignments>> C :: 176.6 CA :: 57.1 CB :: 28.4 CG :: 130.1 CD2 :: 120.4 CE1 :: 138.6 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) N Shift Assignments>> N :: 120.6 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.N5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> N 0.61 C 0.2 D 0.09 Y 0.04 E 0.01 L 0.01 C Shift Assignments>> C :: 173.5 CA :: 51.7 CB :: 37.9 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) N Shift Assignments>> N :: 115.8 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Q6 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.78 Q 0.14 E 0.07 C Shift Assignments>> C :: 174.6 CA :: 55.7 CB :: 26.6 CG :: 32.9 CD :: 182.1(A) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) N Shift Assignments>> N :: 126.4 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q7 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> C 0.61 E 0.36 Q 0.02 C Shift Assignments>> C :: 176.8 CA :: 54.1 CB :: 30.9 CG :: 34.3 CD :: 183.2(A) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.9 CA :: 60.2 CB :: 62.7 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) N Shift Assignments>> N :: 115.0 Ave N Shift Values>> N :: 116.3(3.95) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.0 CA :: 56.7 CB :: 63.0 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) N Shift Assignments>> N :: 119.6 Ave N Shift Values>> N :: 116.3(3.95) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.4 Q 0.39 E 0.19 C Shift Assignments>> C :: 172.4 CA :: 55.7 CB :: 28.1 CG :: 34.7 CD :: 179.8 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) N Shift Assignments>> N :: 120.5 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.61 C 0.38 C Shift Assignments>> C :: 175.4 CA :: 61.6 CB :: 30.8 CG :: 28.2 CD :: 50.1 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) N Shift Assignments>> N :: 137.4 Ave N Shift Values>> N :: 127.4(10.05) 1.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 63.5 CB :: 32.0 CG :: 27.7 CD :: 50.5 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) N Shift Assignments>> N :: 134.5 Ave N Shift Values>> N :: 127.4(10.05) 1.T13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> T 0.62 C 0.37 C Shift Assignments>> C :: 175.5 CA :: 60.2 CB :: 73.0 CG2 :: 21.6 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) N Shift Assignments>> N :: 114.2 Ave N Shift Values>> N :: 115.7(5.05) 1.T14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> T 0.75 C 0.24 C Shift Assignments>> C :: 173.2 CA :: 60.1 CB :: 72.3 CG2 :: 21.5 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) N Shift Assignments>> N :: 115.3 Ave N Shift Values>> N :: 115.7(5.05) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.61 K 0.29 R 0.07 G 0.02 C Shift Assignments>> C :: 174.0 CA :: 54.0 CB :: 36.0 CG :: 23.3 CD :: 29.5 CE :: 42.1 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) N Shift Assignments>> N :: 121.0 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 174.5 CA :: 62.7 CB :: 69.0 CG2 :: 21.9 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) N Shift Assignments>> N :: 119.7 Ave N Shift Values>> N :: 115.7(5.05) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> N 0.43 D 0.26 C 0.14 Y 0.07 L 0.06 C Shift Assignments>> C :: 175.0 CA :: 52.9 CB :: 39.4 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 126.1 Ave N Shift Values>> N :: 119.95(4.79) 1.S18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.0 CA :: 57.9 CB :: 62.8 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) N Shift Assignments>> N :: 120.5 Ave N Shift Values>> N :: 116.3(3.95) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.68 L 0.13 C 0.09 R 0.07 C Shift Assignments>> C :: 174.1 CA :: 45.0 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) N Shift Assignments>> N :: 112.6 Ave N Shift Values>> N :: 109.91(4.29) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.42 E 0.36 Q 0.2 C Shift Assignments>> C :: 175.8 CA :: 55.6 CB :: 30.9 CG :: 34.5 CD :: 181.5 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) N Shift Assignments>> N :: 117.5 Ave N Shift Values>> N :: 120.68(3.68) 1.T21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.0 CA :: 61.4 CB :: 69.4 CG2 :: 21.8 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) N Shift Assignments>> N :: 109.5 Ave N Shift Values>> N :: 115.7(5.05) 1.N22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.55 L 0.18 C 0.11 R 0.08 D 0.05 C Shift Assignments>> C :: 173.7 CA :: 52.3 CB :: 44.4 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> N 0.42 D 0.28 C 0.14 L 0.06 Y 0.06 C Shift Assignments>> C :: 174.6 CA :: 52.6 CB :: 39.6 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 116.2 Ave N Shift Values>> N :: 119.95(4.79) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> Y 0.59 C 0.39 G 0.01 C Shift Assignments>> C :: 175.1 CA :: 56.2 CB :: 41.8 CG :: 129.9 CD1 :: 133.2 CD2 :: 134.8 CE1 :: 117.4 CE2 :: 116.5 CZ :: 157.7 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) N Shift Assignments>> N :: 113.1 Ave N Shift Values>> N :: 120.79(4.69) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.48 R 0.39 K 0.11 C Shift Assignments>> C :: 172.5 CA :: 56.1 CB :: 37.3 CG :: 26.3 CD :: 29.8 CE :: 41.7 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) N Shift Assignments>> N :: 126.7 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.52 R 0.43 G 0.02 K 0.01 C Shift Assignments>> C :: 174.4 CA :: 54.0 CB :: 38.5 CG :: 25.3 CD :: 31.1 CE :: 42.2 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) N Shift Assignments>> N :: 132.3 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.W27 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.75 W 0.15 H 0.09 C Shift Assignments>> C :: 173.3 CA :: 57.3 CB :: 34.3 CG :: 112.2 CD1 :: 127.3 CD2 :: 130.0 CE2 :: 139.8(A) CE3 :: 122.1 CZ2 :: 115.4 CZ3 :: 122.3 CH2 :: 124.5 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) N Shift Assignments>> N :: 125.3 NE1 :: 133.3 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.W28 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.51 W 0.26 H 0.22 C Shift Assignments>> C :: 172.1 CA :: 56.9 CB :: 32.1 CG :: 112.3 CD1 :: 127.3 CD2 :: 130.0 CE2 :: 139.5(A) CE3 :: 121.3 CZ2 :: 115.1 CZ3 :: 120.9 CH2 :: 123.8 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) N Shift Assignments>> N :: 121.6 NE1 :: 132.3 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 173.7 CA :: 56.6 CB :: 65.9 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) N Shift Assignments>> N :: 112.8 Ave N Shift Values>> N :: 116.3(3.95) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> D 0.34 L 0.2 N 0.15 C 0.13 K 0.08 R 0.04 Y 0.03 C Shift Assignments>> C :: 176.5 CA :: 51.9 CB :: 41.7 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) N Shift Assignments>> N :: 124.4 Ave N Shift Values>> N :: 120.73(4.2) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> H 0.46 C 0.36 W 0.16 C Shift Assignments>> C :: 175.1 CA :: 58.1 CB :: 28.5 CG :: 130.4 CD2 :: 121.5 CE1 :: 138.4 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) N Shift Assignments>> N :: 117.1 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.R32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.51 C 0.4 G 0.07 C Shift Assignments>> C :: 175.5 CA :: 56.1 CB :: 30.2 CG :: 27.1 CD :: 43.3 CZ :: 159.6 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) N Shift Assignments>> N :: 117.5 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.8 C 0.13 L 0.05 C Shift Assignments>> C :: 172.8 CA :: 46.5 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) N Shift Assignments>> N :: 107.3 Ave N Shift Values>> N :: 109.91(4.29) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 171.3 CA :: 62.2 CB :: 70.6 CG2 :: 21.1 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) N Shift Assignments>> N :: 118.6 Ave N Shift Values>> N :: 115.7(5.05) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> I 0.59 C 0.4 C Shift Assignments>> C :: 173.3 CA :: 60.2 CB :: 40.6 CG1 :: 28.0 CG2 :: 19.4 CD1 :: 14.3 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) N Shift Assignments>> N :: 130.5 Ave N Shift Values>> N :: 121.6(4.72) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.5 I 0.48 C Shift Assignments>> C :: 175.5 CA :: 59.2 CB :: 41.3 CG1 :: 26.4 CG2 :: 19.2 CD1 :: 14.7 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) N Shift Assignments>> N :: 120.8 Ave N Shift Values>> N :: 121.6(4.72) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.61 E 0.29 Q 0.07 K 0.02 C Shift Assignments>> CA :: 53.8 CB :: 32.1 CG :: 35.7 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) N Shift Assignments>> N :: 127.2 Ave N Shift Values>> N :: 120.68(3.68) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.53 G 0.35 R 0.1 C Shift Assignments>> C :: 175.4 CA :: 53.6 CB :: 34.7 CG :: 28.8 CD :: 44.0 CZ :: 159.6 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) N Shift Assignments>> N :: 122.9 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.G39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.8 C 0.13 L 0.05 C Shift Assignments>> C :: 172.0 CA :: 46.5 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) N Shift Assignments>> N :: 104.2 Ave N Shift Values>> N :: 109.91(4.29) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.48 L 0.19 C 0.15 R 0.13 Y 0.01 D 0.01 C Shift Assignments>> C :: 174.6 CA :: 56.7 CB :: 45.0 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 118.9 Ave N Shift Values>> N :: 119.95(4.79) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.39 L 0.28 G 0.08 C 0.08 D 0.05 K 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 170.9 CA :: 43.4 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) N Shift Assignments>> N :: 111.3 Ave N Shift Values>> N :: 109.91(4.29) 1.C42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> N 0.48 C 0.24 Y 0.09 D 0.08 E 0.05 L 0.01 C Shift Assignments>> C :: 171.1 CA :: 53.3 CB :: 37.6 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 113.2 Ave N Shift Values>> N :: 119.95(4.79) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.6 C 0.39 C Shift Assignments>> C :: 174.8 CA :: 62.3 CB :: 32.3 CG :: 25.2 CD :: 50.2 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) N Shift Assignments>> N :: 139.1 Ave N Shift Values>> N :: 127.4(10.05) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> K 0.42 C 0.35 R 0.2 C Shift Assignments>> C :: 177.6 CA :: 55.5 CB :: 32.4 CG :: 24.9 CD :: 29.1 CE :: 42.0 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) N Shift Assignments>> N :: 117.2 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.88 V 0.06 I 0.05 C Shift Assignments>> C :: 175.3 CA :: 58.3 CB :: 35.4 CG1 :: 18.2 CG2 :: 22.4 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) N Shift Assignments>> N :: 116.9 Ave N Shift Values>> N :: 121.02(4.96) 1.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> K 0.33 C 0.33 R 0.32 C Shift Assignments>> C :: 173.4 CA :: 55.5 CB :: 31.4 CG :: 26.4 CD :: 29.1 CE :: 42.0 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) N Shift Assignments>> N :: 123.2 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 177.5 CA :: 63.7 CB :: 31.6 CG :: 27.8 CD :: 50.3 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) N Shift Assignments>> N :: 134.6 Ave N Shift Values>> N :: 127.4(10.05) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.68 L 0.13 C 0.09 R 0.07 C Shift Assignments>> CA :: 45.0 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) N Shift Assignments>> N :: 112.5 Ave N Shift Values>> N :: 109.91(4.29) 1.V49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> V 0.76 C 0.22 C Shift Assignments>> C :: 174.1 CA :: 62.9 CB :: 31.7 CG1 :: 21.8 CG2 :: 23.0 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) N Shift Assignments>> N :: 122.6 Ave N Shift Values>> N :: 121.02(4.96) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> N 0.47 C 0.19 D 0.17 Y 0.09 L 0.03 E 0.02 C Shift Assignments>> C :: 172.8 CA :: 53.4 CB :: 38.5 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) N Shift Assignments>> N :: 124.8 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.59 G 0.33 L 0.06 C Shift Assignments>> C :: 175.3 CA :: 54.4 CB :: 47.0 CG :: 27.8 CD1 :: 24.1 CD2 :: 27.6 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) N Shift Assignments>> N :: 121.6 Ave N Shift Values>> N :: 121.98(4.07) 1.N52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> L 0.28 D 0.24 R 0.13 C 0.12 K 0.09 N 0.05 G 0.03 Y 0.02 C Shift Assignments>> C :: 174.1 CA :: 52.8 CB :: 42.6 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) N Shift Assignments>> N :: 125.4 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> L 0.32 R 0.2 D 0.14 C 0.12 G 0.1 K 0.05 Y 0.02 N 0.01 C Shift Assignments>> C :: 172.2 CA :: 53.5 CB :: 43.4 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 122.9 Ave N Shift Values>> N :: 119.95(4.79) 1.C54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.67 L 0.14 C 0.14 R 0.02 C Shift Assignments>> C :: 174.3 CA :: 54.4 CB :: 45.8 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 120.1 Ave N Shift Values>> N :: 119.95(4.79) 1.R55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.46 R 0.44 G 0.08 C Shift Assignments>> C :: 175.3 CA :: 56.9 CB :: 32.3 CG :: 27.0 CD :: 43.4 CZ :: 159.6 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) N Shift Assignments>> N :: 118.2 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.T56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> T 0.72 C 0.27 C Shift Assignments>> C :: 173.4 CA :: 59.8 CB :: 71.7 CG2 :: 22.3 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) N Shift Assignments>> N :: 111.7 Ave N Shift Values>> N :: 115.7(5.05) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> D 0.59 C 0.35 N 0.04 C Shift Assignments>> C :: 177.5 CA :: 55.9 CB :: 41.2 CG :: 179.1 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) N Shift Assignments>> N :: 119.5 Ave N Shift Values>> N :: 120.73(4.2) 1.R58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> C 0.73 R 0.21 G 0.04 C Shift Assignments>> C :: 175.4 CA :: 58.2 CB :: 26.5 CG :: 28.7 CD :: 42.5 CZ :: 159.6 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) N Shift Assignments>> N :: 114.0 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.C59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> G 0.52 L 0.16 C 0.16 R 0.11 Y 0.01 C Shift Assignments>> C :: 174.2 CA :: 57.1 CB :: 45.1 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) N Shift Assignments>> N :: 113.5 Ave N Shift Values>> N :: 119.95(4.79) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> N 0.43 C 0.33 E 0.08 Y 0.06 D 0.03 K 0.02 C Shift Assignments>> C :: 173.4 CA :: 52.8 CB :: 36.6 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) N Shift Assignments>> N :: 121.7 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.N61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> L 0.21 K 0.21 D 0.19 C 0.14 Y 0.13 R 0.05 N 0.03 I 0.01 C Shift Assignments>> C :: 177.7 CA :: 56.1 CB :: 41.2 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) N Shift Assignments>> N :: 121.9 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 2.X1 Overall Status: Residue type X not supported. ########################################################################### Overall Results: #Consistent: 56 #Clerical: 0 #Suspicious: 0 #Anomalous: 5 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 61 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 61 #Suspicious: 0 C Shift Results: #Consistent: 268 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 4 H Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 59 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.L1 N = 40.2(A), Expected = 121.98, Std = 4.0700, ChiSquare = 0.0000e+00 1.Q6 CD = 182.1(A), Expected = 179.68, Std = 1.1700, ChiSquare = 3.8605e-02 1.Q7 CD = 183.2(A), Expected = 179.68, Std = 1.1700, ChiSquare = 2.6250e-03 1.W27 CE2 = 139.8(A), Expected = 137.38, Std = 2.8600, ChiSquare = 3.9747e-01 1.W28 CE2 = 139.5(A), Expected = 137.38, Std = 2.8600, ChiSquare = 4.5854e-01