Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.C1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.4 Q 0.05 R 0.05 C Shift Assignments>> CA :: 56.2 CB :: 33.3 CG :: 24.8 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 :: 8.50 HA :: 4.14 HB2 :: 1.66 HB3 :: 1.55 HG2 :: 1.28 HG3 :: 1.28 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 :: 124.2 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> CA :: 52.4 CB :: 19.5 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.39 HA :: 4.15 HB1 :: 1.24 HB2 :: 1.24 HB3 :: 1.24 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.1 Ave N Shift Values>> N :: 123.23(3.54) 1.G5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.25 HA2 :: 3.83 HA3 :: 3.83 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.7 Ave N Shift Values>> N :: 109.67(3.87) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.43 P 0.26 C 0.21 W 0.03 K 0.02 R 0.01 C Shift Assignments>> CA :: 62.3 CB :: 32.7 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 :: 8.04 HA :: 4.06 HB :: 2.00 HG11 :: 0.81 HG12 :: 0.81 HG13 :: 0.81 HG21 :: 0.81 HG22 :: 0.81 HG23 :: 0.81 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 :: 125.1 Ave N Shift Values>> N :: 121.14(4.54) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.11 C 0.03 R 0.01 C Shift Assignments>> CA :: 45.2 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.70 HA2 :: 3.86 HA3 :: 3.93 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.5 Ave N Shift Values>> N :: 109.67(3.87) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.25 C 0.24 R 0.08 W 0.04 E 0.03 V 0.01 C Shift Assignments>> CA :: 55.7 CG :: 33.7 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 :: 8.20 HA :: 4.24 HB2 :: 1.92 HB3 :: 1.80 HG2 :: 2.17 HG3 :: 2.17 HE21 :: 6.82 HE22 :: 7.52 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 :: 119.4 NE2 :: 112.9 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.SEP9 Overall Status: Residue type SEP not supported. 1.W10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 E 0.17 Q 0.16 C 0.15 K 0.15 R 0.14 C Shift Assignments>> CA :: 57.5 CB :: 29.5 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 :: 8.13 HA :: 4.50 HB2 :: 3.16 HB3 :: 3.16 HD1 :: 7.18 HE1 :: 10.1 HE3 :: 7.46 HZ2 :: 7.39 HZ3 :: 7.03 HH2 :: 7.12 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 :: 120.6 NE1 :: 129.8 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.54 C 0.41 R 0.02 C Shift Assignments>> CA :: 55.6 CB :: 33.6 CG :: 24.312 CE :: 42.1 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 :: 7.79 HA :: 4.07 HB2 :: 1.55 HB3 :: 1.46 HG2 :: 1.08 HG3 :: 1.08 HD2 :: 1.54 HD3 :: 1.54 HE2 :: 2.90 HE3 :: 2.90 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 :: 123.7 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.43 C 0.34 K 0.09 Q 0.06 N 0.04 C Shift Assignments>> CA :: 56.3 CG :: 36.0 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 :: 8.16 HA :: 4.01 HB2 :: 1.79 HB3 :: 1.91 HG2 :: 2.17 HG3 :: 2.17 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) 1.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.33 N 0.32 L 0.1 C 0.04 R 0.04 Q 0.04 K 0.03 W 0.03 E 0.01 HN Overlap>> 1.N17 1.N17 C Shift Assignments>> CA :: 53.3 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 :: 8.44 HA :: 4.85 HB2 :: 2.63 HB3 :: 2.73 HD21 :: 7.62 HD22 :: 6.88 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 :: 120.2 ND2 :: 113.4 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.SEP14 Overall Status: Residue type SEP not supported. 1.P15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Indeterminable PRTL>> P 0.85 C 0.06 R 0.05 K 0.01 Q 0.01 C Shift Assignments>> CB :: 32.1 CG :: 27.4 CD :: 50.7 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.28(D) HB2 :: 1.69(D) HB3 :: 1.50(D) HG2 :: 1.64(D) HG3 :: 1.64(D) HD2 :: 3.69(D) HD3 :: 3.63(D) 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.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 K 0.25 R 0.22 C 0.06 N 0.02 G 0.01 C Shift Assignments>> CA :: 55.16 CB :: 42.39 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 :: 8.35 HA :: 4.20 HB2 :: 1.54 HB3 :: 1.54 HG :: 1.47 HD11 :: 0.83 HD12 :: 0.83 HD13 :: 0.83 HD21 :: 0.83 HD22 :: 0.83 HD23 :: 0.83 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 :: 122.1 Ave N Shift Values>> N :: 121.86(3.9) 1.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.38 N 0.31 L 0.09 C 0.04 R 0.04 Q 0.04 K 0.03 W 0.02 E 0.01 HN Overlap>> 1.N13 1.N13 C Shift Assignments>> CA :: 53.1 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 :: 8.43 HA :: 4.65 HB2 :: 2.63 HB3 :: 2.73 HD21 :: 7.62 HD22 :: 6.88 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 :: 120.2 ND2 :: 113.5 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.44 C 0.24 P 0.2 W 0.03 K 0.03 R 0.01 Q 0.01 C Shift Assignments>> CA :: 62.0 CB :: 32.9 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 :: 8.14 HA :: 4.15 HB :: 2.06 HG11 :: 0.83 HG12 :: 0.83 HG13 :: 0.83 HG21 :: 0.83 HG22 :: 0.83 HG23 :: 0.83 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 :: 119.0 Ave N Shift Values>> N :: 121.14(4.54) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 60.0 CB :: 64.7 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.00 HA :: 4.19 HB2 :: 3.76 HB3 :: 3.76 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) ########################################################################### Overall Results: #Consistent: 16 #Clerical: 1 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 14 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 17 #Suspicious: 0 C Shift Results: #Consistent: 29 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 96 #Duplicate: 7 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 16 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P15 HA = 4.28(D), Expected = 4.40, Std = 0.3300, ChiSquare = 7.1613e-01 1.P15 HB2 = 1.69(D), Expected = 2.08, Std = 0.3500, ChiSquare = 2.6516e-01 1.P15 HB3 = 1.50(D), Expected = 2.00, Std = 0.3600, ChiSquare = 1.6487e-01 1.P15 HG2 = 1.64(D), Expected = 1.93, Std = 0.3100, ChiSquare = 3.4954e-01 1.P15 HG3 = 1.64(D), Expected = 1.90, Std = 0.3300, ChiSquare = 4.3077e-01 1.P15 HD2 = 3.69(D), Expected = 3.65, Std = 0.3500, ChiSquare = 9.0901e-01 1.P15 HD3 = 3.63(D), Expected = 3.61, Std = 0.3900, ChiSquare = 9.5910e-01