Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.V1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.98 V 0.01 C Shift Assignments>> CA :: 58.192 CB :: 30.850 CG1 :: 17.433 CG2 :: 18.220 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> HA :: 4.000 HB :: 2.052 HG11 :: 0.790 HG12 :: 0.790 HG13 :: 0.790 HG21 :: 0.820 HG22 :: 0.820 HG23 :: 0.820 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) FLAG polypeptide(L) 1.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.61 C 0.21 D 0.13 F 0.02 L 0.01 C Shift Assignments>> CA :: 50.039 CB :: 38.600 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.137 HA :: 5.077 HB2 :: 2.583 HB3 :: 2.583 HD21 :: 7.541 HD22 :: 6.845 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) FLAG polypeptide(L) 1.W3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.97 W 0.02 C Shift Assignments>> CA :: 53.668 CB :: 26.677 CD1 :: 124.082 CE3 :: 117.629 CZ2 :: 111.621 CZ3 :: 118.480 CH2 :: 121.476 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.538 HA :: 4.523 HB2 :: 2.320 HB3 :: 2.875 HD1 :: 6.765 HE1 :: 9.754 HE3 :: 5.769 HZ2 :: 7.105 HZ3 :: 6.380 HH2 :: 6.856 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) FLAG polypeptide(L) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.89 V 0.1 C Shift Assignments>> CA :: 58.544 CB :: 31.896 CG1 :: 18.507 CG2 :: 18.655 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.162 HA :: 3.925 HB :: 1.590 HG11 :: 0.644 HG12 :: 0.644 HG13 :: 0.644 HG21 :: 0.439 HG22 :: 0.439 HG23 :: 0.439 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) FLAG polypeptide(L) 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.3 L 0.27 C 0.14 R 0.1 N 0.08 F 0.03 G 0.03 C Shift Assignments>> CA :: 52.125 CB :: 42.385 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.086 HA :: 4.588 HB2 :: 2.592 HB3 :: 2.592 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.87 F 0.12 C Shift Assignments>> CA :: 53.930 CB :: 38.201 CD1 :: 129.144 CD2 :: 129.144 CE1 :: 128.605 CE2 :: 128.605 CZ :: 127.143 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.249 HA :: 4.605 HB2 :: 3.070 HB3 :: 2.686 HD1 :: 7.090 HD2 :: 7.090 HE1 :: 6.860 HE2 :: 6.860 HZ :: 6.380 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) FLAG polypeptide(L) 1.R7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.62 C 0.36 C Shift Assignments>> CA :: 55.083 CB :: 27.344 CG :: 24.105 CD :: 40.500 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.090 HA :: 3.869 HB2 :: 1.650 HB3 :: 1.650 HG2 :: 1.403 HG3 :: 1.403 HD2 :: 3.030 HD3 :: 3.030 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) FLAG polypeptide(L) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.51 C 0.31 D 0.08 F 0.06 L 0.01 C Shift Assignments>> CA :: 53.550 CB :: 37.401 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.615 HA :: 4.310 HB2 :: 2.690 HB3 :: 2.760 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) FLAG polypeptide(L) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.98 V 0.01 C Shift Assignments>> CA :: 59.984 CB :: 30.350 CG1 :: 16.973 CG2 :: 17.950 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.801 HA :: 4.119 HB :: 2.050 HG11 :: 0.790 HG12 :: 0.790 HG13 :: 0.790 HG21 :: 0.784 HG22 :: 0.784 HG23 :: 0.784 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) FLAG polypeptide(L) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.34 D 0.22 F 0.16 C 0.11 R 0.1 N 0.03 C Shift Assignments>> CA :: 41.802 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.875 HA2 :: 4.196 HA3 :: 3.702 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.44 D 0.23 L 0.1 C 0.1 R 0.04 W 0.03 F 0.02 C Shift Assignments>> CA :: 52.573 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.204 HA :: 4.948 HB2 :: 1.565 HB3 :: 2.540 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) FLAG polypeptide(L) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.39 D 0.31 C 0.17 L 0.07 F 0.03 C Shift Assignments>> CA :: 50.343 CB :: 40.437 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.049 HA :: 4.180 HB2 :: 2.365 HB3 :: 2.365 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) FLAG polypeptide(L) 1.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.81 W 0.18 C Shift Assignments>> CA :: 53.564 CB :: 27.460 CD1 :: 124.884 CE3 :: 117.848 CZ2 :: 112.215 CZ3 :: 119.419 CH2 :: 121.768 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.434 HA :: 4.980 HB2 :: 2.984 HB3 :: 2.984 HD1 :: 7.301 HE1 :: 10.013 HE3 :: 7.343 HZ2 :: 7.161 HZ3 :: 7.030 HH2 :: 7.002 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) FLAG polypeptide(L) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.92 V 0.07 C Shift Assignments>> CA :: 58.677 CB :: 31.494 CG1 :: 18.260 CG2 :: 18.510 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.812 HA :: 4.235 HB :: 1.960 HG11 :: 0.840 HG12 :: 0.840 HG13 :: 0.840 HG21 :: 0.785 HG22 :: 0.785 HG23 :: 0.785 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) FLAG polypeptide(L) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.8 L 0.19 C Shift Assignments>> CA :: 54.752 CB :: 40.222 CG :: 24.800 CD1 :: 22.337 CD2 :: 21.132 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.036 HA :: 4.035 HB2 :: 1.494 HB3 :: 1.494 HG :: 1.558 HD11 :: 0.849 HD12 :: 0.849 HD13 :: 0.849 HD21 :: 0.802 HD22 :: 0.802 HD23 :: 0.802 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) ########################################################################### Overall Results: #Consistent: 15 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 15 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 15 #Suspicious: 0 C Shift Results: #Consistent: 56 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 108 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0