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.F2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 E 0.22 I 0.15 Y 0.13 F 0.07 M 0.03 V 0.02 K 0.02 HN Overlap>> 1.Q14 1.Q14 C Shift Assignments>> C :: 172.968 CA :: 59.485 CB :: 36.424 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 :: 7.720(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.091(D) Ave N Shift Values>> N :: 120.45(4.18) 1.G3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.54 L 0.3 C 0.05 F 0.03 D 0.03 Y 0.02 C Shift Assignments>> C :: 175.605 CA :: 44.400 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.347(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.321(D) Ave N Shift Values>> N :: 109.67(3.87) 1.C4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.29 C 0.23 Q 0.17 K 0.13 H 0.07 W 0.03 P 0.03 E 0.01 C Shift Assignments>> C :: 173.677 CA :: 52.565 CB :: 33.450 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.136(D) 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 :: 125.196(D) Ave N Shift Values>> N :: 120.17(4.64) 1.N5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.51 D 0.4 C 0.07 C Shift Assignments>> C :: 173.072 CA :: 51.682 CB :: 39.577 CG :: 178.292 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 :: 8.137(D) 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 :: 123.370(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.22 L 0.2 K 0.18 F 0.15 Y 0.1 I 0.05 C 0.04 N 0.03 C Shift Assignments>> C :: 172.633 CA :: 41.446 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 6.993(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.189(D) Ave N Shift Values>> N :: 109.67(3.87) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.47 C 0.41 G 0.1 C Shift Assignments>> C :: 176.438 CA :: 64.729 CB :: 31.164 CG :: 27.692 CD :: 48.109 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.W8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.61 W 0.38 C Shift Assignments>> C :: 174.729 CA :: 56.486 CB :: 28.043 CG :: 108.148 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 :: 6.045(D) HE1 :: 11.121(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 :: 111.822(D) NE1 :: 136.163(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.75 C 0.23 C Shift Assignments>> C :: 171.523 CA :: 53.985 CB :: 40.298 CG :: 181.483 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 :: 7.435(D) 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 :: 125.374(D) Ave N Shift Values>> N :: 120.65(3.86) 1.E10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.18 Q 0.18 C 0.14 H 0.13 K 0.12 W 0.1 E 0.07 M 0.02 I 0.01 C Shift Assignments>> CA :: 54.996 CB :: 27.868 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 :: 8.581(D) 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 :: 125.337(D) Ave N Shift Values>> N :: 120.67(3.48) 1.D11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.64 C 0.33 C Shift Assignments>> C :: 175.067 CA :: 50.749 CB :: 39.394 CG :: 181.870 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 :: 8.334(D) 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 :: 127.817(D) Ave N Shift Values>> N :: 120.65(3.86) 1.D12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 F 0.16 C 0.12 K 0.11 Y 0.1 G 0.08 D 0.06 I 0.01 C Shift Assignments>> C :: 177.774 CA :: 57.751 CB :: 43.365 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 :: 7.391(D) 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 :: 121.295(D) Ave N Shift Values>> N :: 120.65(3.86) 1.M13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.32 M 0.26 K 0.24 Q 0.16 C Shift Assignments>> C :: 177.785 CA :: 56.356 CB :: 30.249 CG :: 32.020 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 :: 8.383(D) 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 :: 117.105(D) Ave N Shift Values>> N :: 120.09(3.57) 1.Q14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 Q 0.43 E 0.05 HN Overlap>> 1.F2 1.F2 C Shift Assignments>> C :: 179.237 CA :: 58.844 CB :: 28.054 CG :: 33.785 CD :: 179.946 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 :: 7.720(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 :: 123.091(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 E 0.28 Y 0.1 I 0.07 M 0.07 F 0.05 K 0.05 Q 0.02 V 0.02 C Shift Assignments>> C :: 175.139 CA :: 58.553 CB :: 36.022 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.273(D) 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 :: 122.072(D) Ave N Shift Values>> N :: 120.17(4.64) 1.H16 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.92 H 0.07 C Shift Assignments>> C :: 177.500 CA :: 60.805 CB :: 31.728 CG :: 138.739(A) CD2 :: 117.593 CE1 :: 139.874 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 :: 9.368(D) HE2 :: 12.024(D) 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 :: 123.062(D) NE2 :: 165.209(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.N17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.41 N 0.27 D 0.22 E 0.07 HN Overlap>> 1.G24 1.G24 C Shift Assignments>> C :: 175.468 CA :: 55.275 CB :: 37.628 CG :: 178.868 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 :: 8.863(D) 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 :: 116.312(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.51 W 0.26 H 0.22 C Shift Assignments>> C :: 177.887 CA :: 59.130 CB :: 29.860 CD2 :: 116.260 CE1 :: 135.257 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.014(D) HE2 :: 10.881(D) 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 :: 123.315(D) NE2 :: 166.813(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.28 E 0.28 Y 0.11 I 0.09 M 0.06 F 0.06 K 0.04 V 0.02 Q 0.01 C Shift Assignments>> C :: 175.448 CA :: 58.678 CB :: 36.181 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.000(D) 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 :: 122.373(D) Ave N Shift Values>> N :: 120.17(4.64) 1.K20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.52 K 0.46 C Shift Assignments>> C :: 176.367 CA :: 58.307 CB :: 31.865 CG :: 24.157 CD :: 29.722 CE :: 42.133 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 :: 8.095(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 :: 114.944(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.338 CA :: 59.642 CB :: 64.359 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.633(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 :: 117.173(D) Ave N Shift Values>> N :: 116.28(3.52) 1.I22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 177.515 CA :: 61.048 CB :: 39.623 CG1 :: 27.021 CG2 :: 18.040 CD1 :: 14.594 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.853(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 :: 128.491(D) Ave N Shift Values>> N :: 121.46(4.28) 1.K23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.5 K 0.47 G 0.01 C Shift Assignments>> C :: 176.600 CA :: 58.859 CB :: 32.397 CG :: 24.724 CD :: 29.610 CE :: 42.234 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 :: 8.855(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 :: 130.990(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.46 L 0.34 C 0.05 F 0.04 D 0.04 Y 0.02 HN Overlap>> 1.N17 1.N17 C Shift Assignments>> C :: 173.850 CA :: 44.240 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.863(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.312(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.7 C 0.29 C Shift Assignments>> C :: 174.383 CA :: 58.407 CB :: 40.668 CG :: 128.292 CD1 :: 132.789 CD2 :: 134.051 CE1 :: 116.869 CZ :: 156.946 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 :: 8.305(D) 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 :: 121.380(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Duplicate PRTL>> C 0.69 G 0.19 K 0.07 A 0.04 C Shift Assignments>> C :: 174.334 CA :: 54.557 CB :: 35.613 CG :: 23.670 CD :: 30.718 CE :: 43.376 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 :: 11.129(S) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.994(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 170.120 CA :: 46.338 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.703(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.303(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 C 0.06 L 0.04 A 0.01 C Shift Assignments>> C :: 171.282 CA :: 47.135 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.190(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.149(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Y29 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.98 Y 0.01 C Shift Assignments>> C :: 173.304 CA :: 56.486 CB :: 40.103 CG :: 129.130 CD1 :: 135.729 CD2 :: 137.121(S) CE1 :: 116.869 CZ :: 157.079 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 :: 8.824(D) 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 :: 114.543(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.53 C 0.18 E 0.06 M 0.06 Y 0.05 F 0.03 D 0.03 C Shift Assignments>> C :: 174.654 CA :: 52.724 CB :: 36.999 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 10.069(D) 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 :: 118.650(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A31 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Duplicate PRTL>> L 0.47 C 0.21 A 0.18 K 0.05 P 0.05 C Shift Assignments>> C :: 177.142 CA :: 50.207 CB :: 23.563 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 10.413(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.313(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.59 K 0.4 C Shift Assignments>> C :: 175.507 CA :: 56.430 CB :: 35.284 CG :: 25.419 CD :: 29.990 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 :: 9.413(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 :: 118.859(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 171.755 CA :: 46.372 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.869(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.351(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.46 G 0.24 D 0.07 F 0.07 C 0.06 Y 0.04 K 0.02 I 0.01 C Shift Assignments>> CA :: 43.749 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.270(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 102.113(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.26 Y 0.2 I 0.18 C 0.15 K 0.14 L 0.03 C Shift Assignments>> C :: 175.173 CA :: 60.701 CB :: 41.771 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 :: 7.318(D) 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 :: 118.791(D) Ave N Shift Values>> N :: 120.45(4.18) 1.V36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.64 V 0.34 C Shift Assignments>> C :: 175.413 CA :: 60.149 CB :: 35.797 CG1 :: 22.024 CG2 :: 20.397 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 :: 8.063(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 :: 117.955(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 M 0.21 E 0.19 Q 0.12 K 0.11 Y 0.03 N 0.02 F 0.01 H 0.01 C Shift Assignments>> C :: 171.310 CA :: 55.482 CB :: 35.278 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 10.351(D) 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 :: 130.471(D) Ave N Shift Values>> N :: 120.17(4.64) 1.K38 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Suspicious PRTL>> C 0.59 K 0.33 G 0.06 C Shift Assignments>> C :: 173.409 CA :: 54.993 CB :: 35.679 CG :: 25.610 CD :: 29.935 CE :: 42.810 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 :: 9.265(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 :: 135.944(S) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.42 C 0.33 M 0.11 E 0.02 K 0.01 Q 0.01 P 0.01 Y 0.01 F 0.01 C Shift Assignments>> C :: 174.803 CA :: 50.494 CB :: 35.887 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.859(D) 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 :: 120.928(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Y40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.63 C 0.36 C Shift Assignments>> C :: 177.974 CA :: 58.907 CB :: 40.742 CD1 :: 132.789 CD2 :: 134.051 CZ :: 159.277 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 :: 8.918(D) 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 :: 127.837(D) Ave N Shift Values>> N :: 120.52(4.2) 2.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> L 0.44 A 0.3 C 0.19 K 0.03 P 0.01 C Shift Assignments>> C :: 174.970 CA :: 50.292 CB :: 23.172 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) 2.FGA2 Overall Status: Residue type FGA not supported. 2.K3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> C 0.51 K 0.47 G 0.01 C Shift Assignments>> C :: 177.334 CA :: 58.647 CB :: 33.086 CG :: 24.089(D) CD :: 29.089(D) CE :: 42.291 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) 2.DAL4 Overall Status: Residue type DAL not supported. 2.DAL5 Overall Status: Residue type DAL not supported. 2.MUB6 Overall Status: Residue type MUB not supported. 2.NAG7 Overall Status: Residue type NAG not supported. ########################################################################### Overall Results: #Consistent: 3 #Clerical: 34 #Suspicious: 4 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 41 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 42 #Suspicious: 0 C Shift Results: #Consistent: 160 #Duplicate: 2 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 H Shift Results: #Consistent: 0 #Duplicate: 39 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 40 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.F2 H = 7.720(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.7406e-01 1.F2 N = 123.091(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.2751e-01 1.G3 H = 8.347(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.7913e-01 1.G3 N = 101.321(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.0977e-02 1.C4 H = 8.136(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.0461e-01 1.C4 N = 125.196(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.7872e-01 1.N5 H = 8.137(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.4728e-01 1.N5 N = 123.370(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.7058e-01 1.G6 H = 6.993(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.9694e-02 1.G6 N = 107.189(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.2147e-01 1.W8 H = 6.045(D), Expected = 8.29, Std = 0.7900, ChiSquare = 4.4864e-03 1.W8 HE1 = 11.121(D), Expected = 10.08, Std = 0.6600, ChiSquare = 1.1473e-01 1.W8 N = 111.822(D), Expected = 121.68, Std = 4.1800, ChiSquare = 1.8355e-02 1.W8 NE1 = 136.163(D), Expected = 129.32, Std = 2.1100, ChiSquare = 1.1823e-03 1.D9 H = 7.435(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.3140e-01 1.D9 N = 125.374(D), Expected = 120.65, Std = 3.8600, ChiSquare = 2.2101e-01 1.E10 H = 8.581(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.7053e-01 1.E10 N = 125.337(D), Expected = 120.67, Std = 3.4800, ChiSquare = 1.7989e-01 1.D11 H = 8.334(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.6699e-01 1.D11 N = 127.817(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.3349e-02 1.D12 H = 7.391(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.1308e-01 1.D12 N = 121.295(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.6729e-01 1.M13 H = 8.383(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.3757e-01 1.M13 N = 117.105(D), Expected = 120.09, Std = 3.5700, ChiSquare = 4.0308e-01 1.Q14 H = 7.720(D), Expected = 8.22, Std = 0.5900, ChiSquare = 3.9674e-01 1.Q14 N = 123.091(D), Expected = 119.89, Std = 3.6000, ChiSquare = 3.7391e-01 1.C15 H = 7.273(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.5482e-02 1.C15 N = 122.072(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.8187e-01 1.H16 CG = 138.739(A), Expected = 131.52, Std = 3.2700, ChiSquare = 2.7269e-02 1.H16 H = 9.368(D), Expected = 8.24, Std = 0.6800, ChiSquare = 9.7151e-02 1.H16 HE2 = 12.024(D), Expected = 9.64, Std = 2.6000, ChiSquare = 3.5918e-01 1.H16 N = 123.062(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.9923e-01 1.H16 NE2 = 165.209(D), Expected = 182.41, Std = 14.4000, ChiSquare = 2.3228e-01 1.N17 H = 8.863(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.0645e-01 1.N17 N = 116.312(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.1593e-01 1.H18 H = 8.014(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.3962e-01 1.H18 HE2 = 10.881(D), Expected = 9.64, Std = 2.6000, ChiSquare = 6.3314e-01 1.H18 N = 123.315(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.6480e-01 1.H18 NE2 = 166.813(D), Expected = 182.41, Std = 14.4000, ChiSquare = 2.7875e-01 1.C19 H = 9.000(D), Expected = 8.39, Std = 0.6700, ChiSquare = 3.6259e-01 1.C19 N = 122.373(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.3494e-01 1.K20 H = 8.095(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.7419e-01 1.K20 N = 114.944(D), Expected = 121.05, Std = 3.7700, ChiSquare = 1.0531e-01 1.S21 H = 7.633(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.7281e-01 1.S21 N = 117.173(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.9973e-01 1.I22 H = 7.853(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.3004e-01 1.I22 N = 128.491(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.0043e-01 1.K23 H = 8.855(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.6772e-01 1.K23 N = 130.990(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.3740e-03 1.G24 H = 8.863(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.1222e-01 1.G24 N = 116.312(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.6111e-02 1.Y25 H = 8.305(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.8361e-01 1.Y25 N = 121.380(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.3776e-01 1.K26 H = 11.129(S), Expected = 8.19, Std = 0.6000, ChiSquare = 9.6653e-07 1.K26 N = 120.994(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.8815e-01 1.G27 H = 7.703(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.3474e-01 1.G27 N = 110.303(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.7007e-01 1.G28 H = 10.190(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.2159e-03 1.G28 N = 110.149(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.0150e-01 1.Y29 CD2 = 137.121(S), Expected = 132.73, Std = 1.3000, ChiSquare = 7.3097e-04 1.Y29 H = 8.824(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.8994e-01 1.Y29 N = 114.543(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.5471e-01 1.C30 H = 10.069(D), Expected = 8.39, Std = 0.6700, ChiSquare = 1.2212e-02 1.C30 N = 118.650(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.4322e-01 1.A31 H = 10.413(S), Expected = 8.20, Std = 0.6000, ChiSquare = 2.2573e-04 1.A31 N = 131.313(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.2411e-02 1.K32 H = 9.413(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.1517e-02 1.K32 N = 118.859(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.6113e-01 1.G33 H = 8.869(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0697e-01 1.G33 N = 107.351(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.4902e-01 1.G34 H = 7.270(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.0294e-01 1.G34 N = 102.113(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.0854e-02 1.F35 H = 7.318(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.4783e-01 1.F35 N = 118.791(D), Expected = 120.45, Std = 4.1800, ChiSquare = 6.9145e-01 1.V36 H = 8.063(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.3476e-01 1.V36 N = 117.955(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.8297e-01 1.C37 H = 10.351(D), Expected = 8.39, Std = 0.6700, ChiSquare = 3.4240e-03 1.C37 N = 130.471(D), Expected = 120.17, Std = 4.6400, ChiSquare = 2.6416e-02 1.K38 H = 9.265(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3187e-02 1.K38 N = 135.944(S), Expected = 121.05, Std = 3.7700, ChiSquare = 7.7935e-05 1.C39 H = 7.859(D), Expected = 8.39, Std = 0.6700, ChiSquare = 4.2805e-01 1.C39 N = 120.928(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.7023e-01 1.Y40 H = 8.918(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.1269e-01 1.Y40 N = 127.837(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.1484e-02 2.K3 CG = 24.089(D), Expected = 24.89, Std = 1.1300, ChiSquare = 4.7842e-01 2.K3 CD = 29.089(D), Expected = 28.96, Std = 1.0800, ChiSquare = 9.0492e-01