Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.W1 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> CA :: 55.681 CB :: 30.641 CD1 :: 128.455 CE3 :: 114.698 CZ2 :: 121.762(S) CZ3 :: 124.435 CH2 :: 121.678 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>> HA :: 3.124 HB2 :: 2.319 HB3 :: 2.044 HD1 :: 6.283 HE1 :: 10.043 HE3 :: 6.42 HZ2 :: 6.778 HZ3 :: 6.15 HH2 :: 6.062 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 :: 114.347 NE1 :: 131.031 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) SRO Rule Breaks>> (CH2 > CZ2 : 0.9900) 1.K2 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.51 C 0.48 C Shift Assignments>> CA :: 56.495 CB :: 34.369 CG :: 25.413 CD :: 29.875 CE :: 41.853 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 :: 7.954 HA :: 3.37 HB2 :: 0.673(S) HB3 :: 0.761(S) HG2 :: 0.459(S) HG3 :: 0.381(S) HD2 :: 0.605(S) HD3 :: 0.606(S) HE2 :: 1.82(S) HE3 :: 1.82(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 :: 119.421 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S3 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 F 0.18 N 0.17 M 0.11 I 0.05 D 0.03 K 0.03 L 0.01 HN Overlap>> 1.V15 1.V15 C Shift Assignments>> CA :: 56.056 CB :: 37.119(A) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.61 HA :: 3.513 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 :: 116.337 Ave N Shift Values>> N :: 116.28(3.52) 1.Q4 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.35 Q 0.33 K 0.27 I 0.02 M 0.01 HN Overlap>> 1.V12 1.V12 C Shift Assignments>> CA :: 56.811 CB :: 28.212 CG :: 34.716 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 :: 7.284 HA :: 3.136 HB2 :: 1.082(S) HB3 :: 0.946(S) HG2 :: 1.082(S) HG3 :: 1.143(S) HE21 :: 6.398 HE22 :: 6.394 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 :: 115.966 NE2 :: 106.543 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.DHA5 Overall Status: Residue type DHA not supported. 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 F 0.37 HN Overlap>> 1.I30 1.I30 C Shift Assignments>> CA :: 57.248 CB :: 37.613 CD1 :: 132.635 CD2 :: 132.635 CE1 :: 129.333 CE2 :: 129.333 CZ :: 131.318 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 :: 6.996 HA :: 3.716 HB2 :: 1.918 HB3 :: 2.152 HD1 :: 6.25 HD2 :: 6.247 HE1 :: 6.204 HE2 :: 6.204 HZ :: 6.276 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 :: 114.446 Ave N Shift Values>> N :: 120.45(4.18) 1.C7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.14 F 0.13 C 0.12 K 0.11 S 0.09 H 0.09 Q 0.09 M 0.07 L 0.05 I 0.02 D 0.02 V 0.01 T 0.01 C Shift Assignments>> CA :: 57.692 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.122 HA :: 3.267 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 :: 125.15 Ave N Shift Values>> N :: 120.17(4.64) 1.T8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.15 C 0.15 S 0.13 T 0.11 F 0.11 V 0.11 W 0.08 K 0.03 H 0.03 Q 0.02 M 0.01 C Shift Assignments>> CA :: 60.155 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.38 HA :: 4.025 HB :: 2.47(S) HG21 :: 0.241(S) HG22 :: 0.241(S) HG23 :: 0.241(S) 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 :: 108.867 Ave N Shift Values>> N :: 115.42(4.75) 1.P9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.6 C 0.39 C Shift Assignments>> CA :: 66.303 CB :: 31.727 CG :: 29.024 CD :: 50.936 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 :: 3.471 HB2 :: 0.676(S) HB3 :: 1.251 HG2 :: 0.975 HG3 :: 0.806(S) HD2 :: 2.325(S) HD3 :: 2.325(S) 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.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.14 C 0.03 F 0.01 D 0.01 C Shift Assignments>> CA :: 45.007 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.311 HA2 :: 3.315 HA3 :: 3.315 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 99.211 Ave N Shift Values>> N :: 109.67(3.87) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 F 0.25 L 0.16 C 0.13 N 0.13 I 0.03 K 0.01 C Shift Assignments>> CA :: 55.876 CB :: 39.919 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.523 HA :: 3.002 HB2 :: 1.978 HB3 :: 1.978 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 :: 115.624 Ave N Shift Values>> N :: 120.17(4.64) 1.V12 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.68 V 0.26 A 0.05 HN Overlap>> 1.Q4 1.Q4 C Shift Assignments>> CA :: 56.811 CB :: 33.206 CG1 :: 21.532 CG2 :: 22.248 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.284 HA :: 3.14 HB :: 0.949 HG11 :: -0.095(S) HG12 :: -0.095(S) HG13 :: -0.095(S) HG21 :: -0.095 HG22 :: -0.095 HG23 :: -0.095 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 :: 115.966 Ave N Shift Values>> N :: 121.14(4.54) 1.T13 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.53 C 0.34 K 0.09 A 0.01 C Shift Assignments>> CA :: 57.056 CB :: 40.487(A) CG2 :: 22.871 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 :: 6.991 HA :: 3.473 HB :: 2.455(S) HG21 :: 0.218(S) HG22 :: 0.218(S) HG23 :: 0.218(S) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.543 Ave N Shift Values>> N :: 115.42(4.75) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.19 C 0.04 F 0.02 D 0.01 C Shift Assignments>> CA :: 44.784 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.432 HA2 :: 2.903 HA3 :: 3.162 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.014 Ave N Shift Values>> N :: 109.67(3.87) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.19 HN Overlap>> 1.S3 1.S3 C Shift Assignments>> CA :: 64.021 CB :: 31.994 CG1 :: 21.541 CG2 :: 21.79 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.592 HA :: 3.239 HB :: 1.055 HG11 :: -0.012 HG12 :: -0.012 HG13 :: -0.012 HG21 :: -0.012 HG22 :: -0.012 HG23 :: -0.012 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 :: 116.337 Ave N Shift Values>> N :: 121.14(4.54) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 L 0.27 HN Overlap>> 1.I21 1.I21 C Shift Assignments>> CA :: 59.712 CB :: 41.592 CG :: 27.487 CD1 :: 23.481 CD2 :: 26.368 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 :: 6.778 HA :: 3.155 HB2 :: 0.528 HB3 :: 0.731 HG :: 0.599 HD11 :: -0.137 HD12 :: -0.137 HD13 :: -0.137 HD21 :: -0.089 HD22 :: -0.089 HD23 :: -0.089 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 :: 114.5 Ave N Shift Values>> N :: 121.86(3.9) 1.Q17 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.15 M 0.13 H 0.11 Q 0.1 D 0.09 K 0.08 W 0.07 C 0.06 F 0.05 N 0.04 A 0.03 S 0.02 C Shift Assignments>> CA :: 55.681 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 :: 7.172 HA :: 3.119 HB2 :: 0.528(S) HB3 :: 0.601(S) HG2 :: 0.73(S) HG3 :: 0.73(S) HE21 :: 6.419 HE22 :: 6.419 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 :: 114.301 NE2 :: 107.204 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.MDH18 Overall Status: Residue type MDH not supported. 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.35 D 0.17 C 0.16 L 0.14 I 0.07 N 0.04 K 0.02 HN Overlap>> 1.MDH18 1.MDH18 C Shift Assignments>> CA :: 57.056 CB :: 40.028 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.043 HA :: 3.498 HB2 :: 1.925 HB3 :: 1.925 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 :: 114.693 Ave N Shift Values>> N :: 120.17(4.64) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 F 0.46 C Shift Assignments>> CA :: 58.009 CB :: 37.934 CD1 :: 132.284 CD2 :: 132.284 CE1 :: 129.467 CE2 :: 129.467 CZ :: 131.318 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 :: 7.864 HA :: 3.469 HB2 :: 2.236 HB3 :: 2.015 HD1 :: 6.271 HD2 :: 6.271 HE1 :: 6.247 HE2 :: 6.247 HZ :: 6.293 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 :: 120.26 Ave N Shift Values>> N :: 120.45(4.18) 1.I21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.59 C 0.4 HN Overlap>> 1.L16 1.L16 C Shift Assignments>> CA :: 59.712 CB :: 39.286 CG1 :: 27.557 CG2 :: 18.334 CD1 :: 14.03 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 :: 6.773 HA :: 3.162 HB :: 0.73(S) HG12 :: 0.124 HG13 :: 0.124 HG21 :: -0.139(S) HG22 :: -0.139(S) HG23 :: -0.139(S) HD11 :: -0.142 HD12 :: -0.142 HD13 :: -0.142 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 :: 114.5 Ave N Shift Values>> N :: 121.46(4.28) 1.Q22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.32 Q 0.31 K 0.24 M 0.09 I 0.01 C Shift Assignments>> CA :: 57.067 CB :: 29.766 CG :: 34.634 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 :: 7.42 HA :: 3.256 HB2 :: 0.854(S) HB3 :: 0.854(S) HG2 :: 1.114(S) HG3 :: 1.232(S) HE21 :: 6.411 HE22 :: 6.403 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 :: 123.28 NE2 :: 108.233 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.39 C 0.24 T 0.21 I 0.06 K 0.05 L 0.01 C Shift Assignments>> CA :: 61.899 CG2 :: 23.629 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.698 HA :: 3.656 HB :: 2.432(S) HG21 :: 0.32(S) HG22 :: 0.32(S) HG23 :: 0.32(S) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.663 Ave N Shift Values>> N :: 115.42(4.75) 1.A24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.87 M 0.1 C 0.01 C Shift Assignments>> CA :: 52.003 CB :: 18.779 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.118 HA :: 3.621 HB1 :: 0.342(S) HB2 :: 0.342(S) HB3 :: 0.342(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 115.179 Ave N Shift Values>> N :: 123.23(3.54) 1.T25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.33 V 0.22 K 0.17 I 0.1 T 0.09 L 0.05 C Shift Assignments>> CA :: 60.986 CG2 :: 24.016 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.545 HA :: 3.786 HB :: 2.506(S) HG21 :: 0.283(S) HG22 :: 0.283(S) HG23 :: 0.283(S) 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 :: 111.753 Ave N Shift Values>> N :: 115.42(4.75) 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.23 F 0.18 K 0.12 C 0.08 N 0.07 I 0.01 C Shift Assignments>> CA :: 55.681 CB :: 40.88 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.353 HA :: 3.138 HB2 :: 2.312 HB3 :: 2.312 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 :: 113.227 Ave N Shift Values>> N :: 120.17(4.64) 1.N27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.6 D 0.15 C 0.1 F 0.07 L 0.03 M 0.01 C Shift Assignments>> CA :: 53.006 CB :: 38.52 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 :: 7.127 HA :: 3.55 HB2 :: 1.536(S) HB3 :: 1.703 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 :: 113.26 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.38 C 0.16 L 0.13 D 0.1 I 0.1 K 0.08 N 0.01 C Shift Assignments>> CA :: 57.976 CB :: 40.503 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.762 HA :: 2.804(S) HB2 :: 1.852 HB3 :: 1.852 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 :: 117.148 Ave N Shift Values>> N :: 120.17(4.64) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.4 W 0.37 C 0.22 C Shift Assignments>> CA :: 54.727 CB :: 29.839 CD2 :: 120.085 CE1 :: 136.748 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 :: 7.472 HA :: 3.656 HB2 :: 2.155 HB3 :: 1.986 HD2 :: 6.372 HE1 :: 7.955 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 :: 114.402 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 HN Overlap>> 1.F6 1.F6 C Shift Assignments>> CA :: 61.057 CB :: 39.542 CG1 :: 27.417 CG2 :: 18.455 CD1 :: 14.24 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 :: 7.05 HA :: 3.38 HB :: 0.836 HG12 :: 0.155 HG13 :: 0.456 HG21 :: -0.117 HG22 :: -0.117 HG23 :: -0.117 HD11 :: -0.121 HD12 :: -0.121 HD13 :: -0.121 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 :: 114.347 Ave N Shift Values>> N :: 121.46(4.28) 1.DHA31 Overall Status: Residue type DHA not supported. 1.K32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.54 C 0.45 C Shift Assignments>> CA :: 55.611 CB :: 33.098 CG :: 25.9 CD :: 29.875 CE :: 41.853 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 :: 7.555 HA :: 3.285 HB2 :: 0.767(S) HB3 :: 0.835(S) HG2 :: 0.43(S) HG3 :: 0.585 HD2 :: 0.594(S) HD3 :: 0.599(S) HE2 :: 1.822(S) HE3 :: 1.822(S) HZ1 :: 6.749(U) HZ2 :: 6.749(U) HZ3 :: 6.749(U) 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 :: 111.61 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 15 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 26 #Suspicious: 1 #Mistyped: 2 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 28 #Suspicious: 1 C Shift Results: #Consistent: 91 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 2 H Shift Results: #Consistent: 135 #Duplicate: 0 #Unknown: 3 #Suspicious: 59 #Anomalous: 0 N Shift Results: #Consistent: 32 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.W1 Typing: Suspicious 1.W1 CZ2 = 121.762(S), Expected = 114.26, Std = 1.1200, ChiSquare = 2.1098e-11 1.W1 SRO Rule Break>> CH2 > CZ2 : 0.990049751243781 1.K2 HB2 = 0.673(S), Expected = 1.78, Std = 0.2500, ChiSquare = 9.5111e-06 1.K2 HB3 = 0.761(S), Expected = 1.74, Std = 0.2700, ChiSquare = 2.8793e-04 1.K2 HG2 = 0.459(S), Expected = 1.37, Std = 0.2600, ChiSquare = 4.5859e-04 1.K2 HG3 = 0.381(S), Expected = 1.35, Std = 0.2800, ChiSquare = 5.3874e-04 1.K2 HD2 = 0.605(S), Expected = 1.61, Std = 0.2200, ChiSquare = 4.9197e-06 1.K2 HD3 = 0.606(S), Expected = 1.60, Std = 0.2200, ChiSquare = 6.2373e-06 1.K2 HE2 = 1.82(S), Expected = 2.92, Std = 0.1900, ChiSquare = 7.0607e-09 1.K2 HE3 = 1.82(S), Expected = 2.91, Std = 0.2000, ChiSquare = 5.0370e-08 1.S3 Typing: Mistyped 1.S3 CB = 37.119(A), Expected = 63.80, Std = 1.4800, ChiSquare = 1.1810e-72 1.Q4 HB2 = 1.082(S), Expected = 2.05, Std = 0.2500, ChiSquare = 1.0795e-04 1.Q4 HB3 = 0.946(S), Expected = 2.02, Std = 0.2800, ChiSquare = 1.2520e-04 1.Q4 HG2 = 1.082(S), Expected = 2.32, Std = 0.2700, ChiSquare = 4.5358e-06 1.Q4 HG3 = 1.143(S), Expected = 2.29, Std = 0.2900, ChiSquare = 7.6479e-05 1.T8 HB = 2.47(S), Expected = 4.17, Std = 0.3300, ChiSquare = 2.5839e-07 1.T8 HG21 = 0.241(S), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2796e-05 1.T8 HG22 = 0.241(S), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2796e-05 1.T8 HG23 = 0.241(S), Expected = 1.14, Std = 0.2300, ChiSquare = 9.2796e-05 1.P9 HB2 = 0.676(S), Expected = 2.08, Std = 0.3500, ChiSquare = 6.0352e-05 1.P9 HG3 = 0.806(S), Expected = 1.90, Std = 0.3300, ChiSquare = 9.1593e-04 1.P9 HD2 = 2.325(S), Expected = 3.65, Std = 0.3500, ChiSquare = 1.5327e-04 1.P9 HD3 = 2.325(S), Expected = 3.61, Std = 0.3900, ChiSquare = 9.8467e-04 1.V12 HG11 = -0.095(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.7413e-04 1.V12 HG12 = -0.095(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.7413e-04 1.V12 HG13 = -0.095(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.7413e-04 1.T13 Typing: Mistyped 1.T13 CB = 40.487(A), Expected = 69.73, Std = 1.6300, ChiSquare = 5.6950e-72 1.T13 HB = 2.455(S), Expected = 4.17, Std = 0.3300, ChiSquare = 2.0256e-07 1.T13 HG21 = 0.218(S), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1055e-05 1.T13 HG22 = 0.218(S), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1055e-05 1.T13 HG23 = 0.218(S), Expected = 1.14, Std = 0.2300, ChiSquare = 6.1055e-05 1.Q17 HB2 = 0.528(S), Expected = 2.05, Std = 0.2500, ChiSquare = 1.1433e-09 1.Q17 HB3 = 0.601(S), Expected = 2.02, Std = 0.2800, ChiSquare = 4.0232e-07 1.Q17 HG2 = 0.73(S), Expected = 2.32, Std = 0.2700, ChiSquare = 3.8880e-09 1.Q17 HG3 = 0.73(S), Expected = 2.29, Std = 0.2900, ChiSquare = 7.4772e-08 1.I21 HB = 0.73(S), Expected = 1.78, Std = 0.2900, ChiSquare = 2.9382e-04 1.I21 HG21 = -0.139(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6083e-04 1.I21 HG22 = -0.139(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6083e-04 1.I21 HG23 = -0.139(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.6083e-04 1.Q22 HB2 = 0.854(S), Expected = 2.05, Std = 0.2500, ChiSquare = 1.7184e-06 1.Q22 HB3 = 0.854(S), Expected = 2.02, Std = 0.2800, ChiSquare = 3.1233e-05 1.Q22 HG2 = 1.114(S), Expected = 2.32, Std = 0.2700, ChiSquare = 7.9448e-06 1.Q22 HG3 = 1.232(S), Expected = 2.29, Std = 0.2900, ChiSquare = 2.6401e-04 1.T23 HB = 2.432(S), Expected = 4.17, Std = 0.3300, ChiSquare = 1.3892e-07 1.T23 HG21 = 0.32(S), Expected = 1.14, Std = 0.2300, ChiSquare = 3.6355e-04 1.T23 HG22 = 0.32(S), Expected = 1.14, Std = 0.2300, ChiSquare = 3.6355e-04 1.T23 HG23 = 0.32(S), Expected = 1.14, Std = 0.2300, ChiSquare = 3.6355e-04 1.A24 HB1 = 0.342(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0579e-04 1.A24 HB2 = 0.342(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0579e-04 1.A24 HB3 = 0.342(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0579e-04 1.T25 HB = 2.506(S), Expected = 4.17, Std = 0.3300, ChiSquare = 4.5967e-07 1.T25 HG21 = 0.283(S), Expected = 1.14, Std = 0.2300, ChiSquare = 1.9448e-04 1.T25 HG22 = 0.283(S), Expected = 1.14, Std = 0.2300, ChiSquare = 1.9448e-04 1.T25 HG23 = 0.283(S), Expected = 1.14, Std = 0.2300, ChiSquare = 1.9448e-04 1.N27 HB2 = 1.536(S), Expected = 2.81, Std = 0.3100, ChiSquare = 3.9621e-05 1.C28 HA = 2.804(S), Expected = 4.66, Std = 0.5500, ChiSquare = 7.3938e-04 1.K32 HB2 = 0.767(S), Expected = 1.78, Std = 0.2500, ChiSquare = 5.0782e-05 1.K32 HB3 = 0.835(S), Expected = 1.74, Std = 0.2700, ChiSquare = 8.0273e-04 1.K32 HG2 = 0.43(S), Expected = 1.37, Std = 0.2600, ChiSquare = 2.9990e-04 1.K32 HD2 = 0.594(S), Expected = 1.61, Std = 0.2200, ChiSquare = 3.8712e-06 1.K32 HD3 = 0.599(S), Expected = 1.60, Std = 0.2200, ChiSquare = 5.3646e-06 1.K32 HE2 = 1.822(S), Expected = 2.92, Std = 0.1900, ChiSquare = 7.5169e-09 1.K32 HE3 = 1.822(S), Expected = 2.91, Std = 0.2000, ChiSquare = 5.3281e-08 1.K32 HZ1 = 6.749(U) 1.K32 HZ2 = 6.749(U) 1.K32 HZ3 = 6.749(U)