Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.37 N 0.29 D 0.14 C 0.07 H 0.04 R 0.02 W 0.01 K 0.01 C Shift Assignments>> CA :: 51.8 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.06 HB1 :: 1.50 HB2 :: 1.50 HB3 :: 1.50 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.2 K 0.16 R 0.16 C 0.15 W 0.12 D 0.08 S 0.05 N 0.02 A 0.02 C Shift Assignments>> CA :: 56.3 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.93 HA :: 4.58 HB2 :: 3.09 HB3 :: 2.99 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.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.33 N 0.28 D 0.16 C 0.06 H 0.05 R 0.03 K 0.02 W 0.02 C Shift Assignments>> CA :: 52.9 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 :: 8.92 HA :: 4.81 HB2 :: 3.01 HB3 :: 2.79 HD21 :: 7.86 HD22 :: 7.17 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.C4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.91 HA :: 4.96 HB2 :: 3.44 HB3 :: 2.63 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.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 S 0.26 W 0.21 R 0.1 K 0.07 H 0.05 HN Overlap>> 1.D11 1.D11 C Shift Assignments>> CA :: 60.7 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.23 HA :: 4.31 HB2 :: 4.09 HB3 :: 4.00 HG :: 6.15 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.5 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 K 0.16 R 0.15 C 0.15 W 0.11 D 0.08 S 0.05 N 0.03 A 0.02 C Shift Assignments>> CA :: 56.2 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.72 HA :: 4.83 HB2 :: 4.33 HB3 :: 4.02 HG :: 6.31 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.4 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> S 0.27 C 0.23 W 0.2 R 0.11 K 0.09 H 0.07 C Shift Assignments>> CA :: 59.7 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.13 HA :: 3.90 HB2 :: 1.89 HB3 :: 1.89 HG2 :: 1.45 HG3 :: 1.45 HD2 :: 1.78 HD3 :: 1.65 HE2 :: 3.05 HE3 :: 3.05 HZ1 :: 7.81(U) HZ2 :: 7.81(U) HZ3 :: 7.81(U) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.9 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.36 C 0.3 W 0.18 R 0.06 K 0.03 H 0.03 C Shift Assignments>> CA :: 61.9 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 :: 8.80 HA :: 4.34 HB2 :: 3.44 HB3 :: 3.15 HD1 :: 7.14 HE1 :: 10.04 HE3 :: 7.48 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) N Shift Assignments>> N :: 117.7 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 D 0.15 C 0.13 K 0.13 R 0.13 W 0.09 N 0.06 A 0.06 S 0.03 C Shift Assignments>> CA :: 55.5 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.30 HA :: 4.14 HB1 :: 1.68 HB2 :: 1.68 HB3 :: 1.68 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.5 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.26 C 0.25 W 0.21 R 0.1 K 0.08 H 0.06 C Shift Assignments>> CA :: 60.2 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 :: 8.26 HA :: 3.99 HB2 :: 2.00 HB3 :: 1.84 HG2 :: 1.93 HG3 :: 1.62 HD2 :: 3.43 HD3 :: 3.20 HE :: 7.47 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) N Shift Assignments>> N :: 118.0 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 D 0.15 C 0.13 K 0.13 R 0.13 W 0.09 N 0.06 A 0.06 S 0.03 HN Overlap>> 1.S5 1.S5 C Shift Assignments>> CA :: 55.5 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 :: 8.24 HA :: 4.33 HB2 :: 2.34 HB3 :: 2.00 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 116.5 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.H12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 R 0.17 K 0.16 W 0.16 H 0.14 S 0.1 D 0.03 N 0.01 C Shift Assignments>> CA :: 57.2 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.64 HA :: 4.49 HB2 :: 3.03 HB3 :: 2.03 HD2 :: 6.75 HE1 :: 7.76 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 114.2 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.2 C 0.19 S 0.16 R 0.15 K 0.13 H 0.11 D 0.02 C Shift Assignments>> CA :: 57.9 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.51 HA :: 4.75 HB2 :: 4.11 HB3 :: 4.11 HG :: 6.01 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.1 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.25 W 0.19 C 0.19 R 0.12 K 0.11 H 0.09 D 0.01 C Shift Assignments>> CA :: 58.6 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 :: 9.32 HA :: 4.09 HB2 :: 1.88 HB3 :: 1.88 HG2 :: 1.69 HG3 :: 1.69 HD2 :: 3.21 HD3 :: 3.21 HE :: 7.26 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) N Shift Assignments>> N :: 130.1 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 R 0.17 K 0.16 W 0.16 H 0.14 S 0.1 D 0.03 N 0.01 C Shift Assignments>> CA :: 57.2 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.71 HA :: 4.59 HB2 :: 3.45 HB3 :: 3.19 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) N Shift Assignments>> N :: 115.0 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 K 0.15 R 0.14 C 0.14 D 0.11 W 0.11 S 0.04 N 0.04 A 0.04 C Shift Assignments>> CA :: 55.9 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.76 HA :: 4.55 HB2 :: 3.27 HB3 :: 3.04 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) N Shift Assignments>> N :: 121.8 Ave N Shift Values>> N :: 119.95(4.79) ########################################################################### Overall Results: #Consistent: 15 #Clerical: 1 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 15 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 16 #Suspicious: 0 C Shift Results: #Consistent: 15 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 91 #Duplicate: 0 #Unknown: 3 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 12 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K7 HZ1 = 7.81(U) 1.K7 HZ2 = 7.81(U) 1.K7 HZ3 = 7.81(U)