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 0.44 L 0.33 G 0.1 C 0.04 Y 0.03 K 0.03 I 0.01 C Shift Assignments>> C :: 171.36 CA :: 43.483 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.9440 HA3 :: 4.0240 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 0.39 E 0.34 I 0.17 K 0.05 Q 0.02 C Shift Assignments>> C :: 178.72 CA :: 59.617 CB :: 29.649 CG :: 36.298 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 :: 7.8260 HA :: 4.0610 HB2 :: 2.0840 HG2 :: 2.3380 HG3 :: 2.3380 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 0.59 C 0.39 R 0.01 C Shift Assignments>> C :: 177.43 CA :: 57.436 CB :: 41.226 CG :: 26.917 CD1 :: 25.139 CD2 :: 23.360 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 :: 7.5810 HA :: 4.1580 HB2 :: 1.8580 HB3 :: 1.5970 HG :: 1.7440 HD11 :: 0.91100 HD12 :: 0.91100 HD13 :: 0.91100 HD21 :: 0.87600 HD22 :: 0.87600 HD23 :: 0.87600 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 :: 118.96 Ave N Shift Values>> N :: 121.86(3.9) 1.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.27 K 0.26 E 0.08 R 0.05 I 0.01 HN Overlap>> 1.CGU4 1.CGU4 C Shift Assignments>> C :: 180.29 CA :: 57.990 CB :: 28.537 CG :: 34.011 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 :: 7.8770 HA :: 4.0730 HB2 :: 2.1550 HG2 :: 2.4490 HG3 :: 2.4490 HE21 :: 7.6280 HE22 :: 6.7860 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 :: 119.67 NE2 :: 112.64 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 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>> N 0.58 L 0.14 Y 0.13 C 0.12 C Shift Assignments>> C :: 177.58 CA :: 53.660 CB :: 39.493 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 :: 7.9390 HA :: 4.7120 HB2 :: 2.8950 HB3 :: 2.7770 HD21 :: 7.5800 HD22 :: 6.9940 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 :: 120.64 ND2 :: 113.17 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 0.37 Q 0.32 K 0.16 E 0.12 C Shift Assignments>> CA :: 57.653 CB :: 30.599 CG :: 33.903 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 :: 7.8290 HA :: 4.3980 HB2 :: 2.1830 HB3 :: 2.1830 HG2 :: 2.5160 HG3 :: 2.5160 HE21 :: 7.4270 HE22 :: 6.8440 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>> NE2 :: 112.03 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.HYP10 Overall Status: Residue type HYP not supported. 1.CGU11 Overall Status: Residue type CGU not supported. 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.41 R 0.02 C Shift Assignments>> C :: 178.78 CA :: 57.987 CB :: 41.647 CG :: 27.196 CD1 :: 25.069 CD2 :: 24.103 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 :: 7.7830 HA :: 4.0650 HB2 :: 1.7950 HB3 :: 1.6050 HG :: 1.6630 HD11 :: 0.93000 HD12 :: 0.93000 HD13 :: 0.93000 HD21 :: 0.90200 HD22 :: 0.90200 HD23 :: 0.90200 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 :: 121.87 Ave N Shift Values>> N :: 121.86(3.9) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 180.64 CA :: 64.021 CB :: 37.524 CG1 :: 28.759 CG2 :: 17.135 CD1 :: 12.376 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 :: 7.8140 HA :: 3.6810 HB :: 1.9400 HG12 :: 1.6320 HG13 :: 1.2180 HG21 :: 0.89200 HG22 :: 0.89200 HG23 :: 0.89200 HD11 :: 0.81800 HD12 :: 0.81800 HD13 :: 0.81800 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 :: 118.46 Ave N Shift Values>> N :: 121.46(4.28) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.43 R 0.1 C Shift Assignments>> C :: 178.61 CA :: 58.205 CB :: 32.530 CG :: 29.263 CD :: 42.190 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 :: 7.8130 HA :: 4.2080 HB2 :: 1.9450 HB3 :: 1.9450 HG2 :: 1.6810 HG3 :: 1.6810 HD2 :: 2.9800 HD3 :: 2.9800 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 :: 117.95 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.CGU15 Overall Status: Residue type CGU not supported. 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 K 0.11 C Shift Assignments>> C :: 178.61 CA :: 59.893 CB :: 30.220 CG :: 27.058 CD :: 29.230 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 :: 7.9500 HA :: 3.8760 HB2 :: 1.9210 HB3 :: 1.9210 HG2 :: 1.4570 HG3 :: 1.4570 HD2 :: 1.6810 HD3 :: 1.6810 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 :: 123.79 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.70 CA :: 59.910 CB :: 63.635 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.9490 HA :: 4.3950 HB2 :: 3.9780 HB3 :: 3.9780 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 :: 114.51 Ave N Shift Values>> N :: 116.28(3.52) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.65 C 0.11 L 0.11 Y 0.1 C Shift Assignments>> C :: 177.94 CA :: 53.241 CB :: 39.367 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 :: 7.7400 HA :: 4.8640 HB2 :: 2.9420 HB3 :: 2.7700 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) 1.NH219 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: 50 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 85 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 11 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0