Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.47 L 0.33 G 0.08 F 0.06 C 0.04 C Shift Assignments>> CA :: 43.372 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.9720 HA3 :: 4.0370 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.55 E 0.42 Q 0.02 C Shift Assignments>> C :: 179.31 CA :: 60.110 CB :: 29.570 CG :: 36.510 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>> HA :: 4.0230 HB2 :: 2.1040 HG2 :: 2.3850 HG3 :: 2.3850 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.CGU3 Overall Status: Residue type CGU not supported. 1.CGU4 Overall Status: Residue type CGU not supported. 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.43 C Shift Assignments>> CA :: 58.095 CB :: 41.406 CG :: 26.851 CD1 :: 23.652 CD2 :: 24.873 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 :: 7.6430 HA :: 4.1330 HB2 :: 1.8260 HB3 :: 1.6550 HG :: 1.7400 HD11 :: 0.92900 HD12 :: 0.92900 HD13 :: 0.92900 HD21 :: 0.89700 HD22 :: 0.89700 HD23 :: 0.89700 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 :: 119.14 Ave N Shift Values>> N :: 121.86(3.9) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 C 0.08 C Shift Assignments>> C :: 181.96 CA :: 55.467 CB :: 17.932 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9030 HA :: 4.1300 HB1 :: 1.5220 HB2 :: 1.5220 HB3 :: 1.5220 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.31 Ave N Shift Values>> N :: 123.23(3.54) 1.CGU7 Overall Status: Residue type CGU not supported. 1.N8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.47 C 0.36 E 0.07 L 0.04 N 0.03 C Shift Assignments>> C :: 180.12 CA :: 57.990 CB :: 38.490 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 :: 8.2520 HA :: 4.6510 HB2 :: 3.0140 HB3 :: 2.9310 HD21 :: 7.5730 HD22 :: 7.0090 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 :: 119.48 ND2 :: 111.96 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 Q 0.33 E 0.14 R 0.06 C Shift Assignments>> C :: 178.44 CA :: 58.801 CB :: 28.469 CG :: 34.294 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 :: 8.5960 HA :: 4.1870 HB2 :: 2.2950 HB3 :: 2.1540 HG2 :: 2.5870 HG3 :: 2.4580 HE21 :: 7.4490 HE22 :: 6.8580 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 :: 121.31 NE2 :: 111.37 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.CGU10 Overall Status: Residue type CGU not supported. 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 C 0.44 C Shift Assignments>> C :: 178.16 CA :: 60.441 CB :: 38.728 CD1 :: 131.42 CD2 :: 131.42 CE1 :: 129.77 CE2 :: 129.77 CZ :: 131.59 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 :: 8.2710 HA :: 4.3770 HB2 :: 3.3090 HB3 :: 3.2230 HD1 :: 7.3710 HE1 :: 7.3710 HZ :: 7.3150 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 :: 122.48 Ave N Shift Values>> N :: 120.45(4.18) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.05 C Shift Assignments>> C :: 182.62 CA :: 55.031 CB :: 17.832 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8130 HA :: 3.9420 HB1 :: 1.5150 HB2 :: 1.5150 HB3 :: 1.5150 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.20 Ave N Shift Values>> N :: 123.23(3.54) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 R 0.41 G 0.01 C Shift Assignments>> C :: 179.65 CA :: 59.692 CB :: 30.320 CG :: 27.390 CD :: 42.320 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.9450 HA :: 3.9150 HB2 :: 1.9520 HB3 :: 1.9520 HG2 :: 1.6910 HG3 :: 1.6910 HD2 :: 3.3990 HD3 :: 2.9870 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.63 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.CGU14 Overall Status: Residue type CGU not supported. 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.37 R 0.02 C Shift Assignments>> C :: 180.71 CA :: 57.311 CB :: 42.111 CG :: 26.614 CD1 :: 23.504 CD2 :: 24.775 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 :: 7.9500 HA :: 3.9950 HB2 :: 1.5470 HB3 :: 1.5470 HG :: 1.4710 HD11 :: 0.76800 HD12 :: 0.76800 HD13 :: 0.76800 HD21 :: 0.67200 HD22 :: 0.67200 HD23 :: 0.67200 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 :: 119.68 Ave N Shift Values>> N :: 121.86(3.9) 1.A16 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>> C :: 178.62 CA :: 53.806 CB :: 18.506 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6840 HA :: 4.1740 HB1 :: 1.4530 HB2 :: 1.4530 HB3 :: 1.4530 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.40 Ave N Shift Values>> N :: 123.23(3.54) 1.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.59 L 0.14 F 0.13 C 0.12 C Shift Assignments>> C :: 178.61 CA :: 53.523 CB :: 39.580 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 :: 7.7630 HA :: 4.6840 HB2 :: 2.8850 HB3 :: 2.7300 HD21 :: 7.7070 HD22 :: 6.8820 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 :: 116.87 ND2 :: 113.39 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.NH218 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 12 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 12 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 12 #Suspicious: 0 C Shift Results: #Consistent: 48 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 78 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 13 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0