Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.Q1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.73 Q 0.16 M 0.07 C Shift Assignments>> CB :: 27.68 CG :: 31.68 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.80 HA :: 4.41 HB2 :: 2.12 HB3 :: 2.46 HG2 :: 2.38 HG3 :: 2.38 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) FLAG polypeptide(L) 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.39 T 0.36 M 0.09 A 0.08 L 0.04 C Shift Assignments>> CG2 :: 21.22 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.35 HA :: 4.40 HB :: 4.32 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) FLAG polypeptide(L) 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.27 N 0.22 Y 0.2 E 0.15 F 0.1 M 0.01 C Shift Assignments>> CB :: 37.44 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 :: 8.72 HA :: 4.59 HB2 :: 2.85 HB3 :: 2.85 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.W4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CB :: 28.71 CD1 :: 126.97 CE3 :: 120.72 CZ2 :: 114.45 CZ3 :: 122.27 CH2 :: 124.77 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 :: 7.79 HA :: 4.54 HB2 :: 3.33 HB3 :: 3.39 HD1 :: 7.32 HE3 :: 7.57 HZ2 :: 7.51 HZ3 :: 7.17 HH2 :: 7.26 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.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.37 K 0.33 E 0.2 I 0.07 M 0.01 C Shift Assignments>> CB :: 28.39 CG :: 34.51 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.73 HA :: 3.98 HB2 :: 1.97 HB3 :: 2.15 HG2 :: 1.97 HG3 :: 2.24 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) FLAG polypeptide(L) 1.K6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.97 G 0.02 C Shift Assignments>> CB :: 32.44 CG :: 25.79 CD :: 29.71 CE :: 42.14 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 :: 7.82 HA :: 3.98 HB2 :: 1.95 HB3 :: 1.88 HG2 :: 1.39 HG3 :: 1.64 HD2 :: 1.73 HD3 :: 1.73 HE2 :: 2.95 HE3 :: 2.95 HZ1 :: 7.62(U) HZ2 :: 7.62(U) HZ3 :: 7.62(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) FLAG polypeptide(L) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.97 G 0.01 C Shift Assignments>> CA :: 57.96 CB :: 41.81 CG :: 26.98 CD1 :: 24.37 CD2 :: 23.44 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 :: 7.82 HA :: 4.19 HB2 :: 1.72 HB3 :: 1.80 HG :: 1.72 HD11 :: 0.93 HD12 :: 0.93 HD13 :: 0.93 HD21 :: 0.88 HD22 :: 0.88 HD23 :: 0.88 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) FLAG polypeptide(L) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.47 Q 0.35 E 0.07 I 0.04 M 0.04 C Shift Assignments>> CA :: 59.70 CB :: 27.96 CG :: 33.01 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.15 HA :: 4.19 HB2 :: 2.24 HB3 :: 2.32 HG2 :: 2.44 HG3 :: 2.63 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) FLAG polypeptide(L) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.99 C Shift Assignments>> CA :: 66.86 CB :: 34.48 CG1 :: 22.22 CG2 :: 20.82 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 :: 8.03 HA :: 3.80 HB :: 2.25 HG11 :: 1.16 HG12 :: 1.16 HG13 :: 1.16 HG21 :: 1.02 HG22 :: 1.02 HG23 :: 1.02 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.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CA :: 61.99 CB :: 39.04 CD1 :: 131.67 CD2 :: 131.67 CE1 :: 131.06 CE2 :: 131.06 CZ :: 129.50 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 :: 8.29 HA :: 4.25 HB2 :: 3.33 HB3 :: 3.44 HD1 :: 7.12 HD2 :: 7.12 HE1 :: 7.12 HE2 :: 7.12 HZ :: 7.12 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.W11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.98 H 0.01 C Shift Assignments>> CA :: 61.31 CB :: 28.94 CD1 :: 126.35 CE3 :: 120.45 CZ2 :: 114.41 CZ3 :: 121.63 CH2 :: 124.41 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 :: 9.16 HA :: 4.42 HB2 :: 3.50 HB3 :: 3.58 HD1 :: 7.26 HE3 :: 7.64 HZ2 :: 7.48 HZ3 :: 7.06 HH2 :: 7.21 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.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.68 A 0.22 I 0.08 C Shift Assignments>> CA :: 55.87 CB :: 17.62 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.90 HA :: 3.99 HB1 :: 1.66 HB2 :: 1.66 HB3 :: 1.66 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 1.K13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> K 0.93 M 0.03 G 0.02 C Shift Assignments>> CA :: 58.94 CB :: 32.06 CG :: 25.29 CD :: 28.96 CE :: 42.07 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 :: 8.56 HA :: 4.13 HB2 :: 1.95 HB3 :: 1.81 HG2 :: 1.50 HG3 :: 1.66 HD2 :: 1.67 HD3 :: 1.67 HE2 :: 2.94 HE3 :: 2.94 HZ1 :: 7.58(U) HZ2 :: 7.58(U) HZ3 :: 7.58(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) FLAG polypeptide(L) 1.H14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.52 H 0.47 C Shift Assignments>> CA :: 59.35 CB :: 27.52 CD2 :: 119.80 CE1 :: 135.33 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 :: 8.00 HA :: 4.28 HB2 :: 3.01 HB3 :: 3.21 HD2 :: 6.96 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) FLAG polypeptide(L) 1.M15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.99 C Shift Assignments>> CB :: 30.98 CG :: 31.55 CE :: 15.77 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.45 HA :: 4.37 HB2 :: 1.94 HB3 :: 1.98 HG2 :: 2.23 HG3 :: 2.29 HE1 :: 1.99 HE2 :: 1.99 HE3 :: 1.99 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) FLAG polypeptide(L) 1.W16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.99 C Shift Assignments>> CB :: 28.88 CD1 :: 126.49 CE3 :: 120.35 CZ2 :: 114.37 CZ3 :: 121.78 CH2 :: 124.41 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 :: 8.55 HA :: 4.44 HB2 :: 3.38 HB3 :: 3.42 HD1 :: 7.19 HE3 :: 7.60 HZ2 :: 7.47 HZ3 :: 7.12 HH2 :: 7.22 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.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.34 F 0.26 N 0.13 E 0.1 I 0.07 L 0.04 M 0.01 C Shift Assignments>> CA :: 56.39 CB :: 38.48 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 :: 8.15 HA :: 4.29 HB2 :: 2.77 HB3 :: 2.87 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.F18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.99 C Shift Assignments>> CB :: 39.34 CD1 :: 131.59 CD2 :: 131.59 CE1 :: 131.09 CE2 :: 131.09 CZ :: 129.78 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 :: 8.04 HA :: 4.36 HB2 :: 3.16 HB3 :: 3.31 HD1 :: 7.22 HD2 :: 7.22 HE1 :: 7.29 HE2 :: 7.29 HZ :: 7.28 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.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.28 CB :: 38.02 CG1 :: 28.52 CG2 :: 16.85 CD1 :: 12.09 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.54 HA :: 3.65 HB :: 1.86 HG12 :: 1.33 HG13 :: 1.76 HG21 :: 0.90 HG22 :: 0.90 HG23 :: 0.90 HD11 :: 0.88 HD12 :: 0.88 HD13 :: 0.88 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) FLAG polypeptide(L) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 61.57 CB :: 62.71 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.13 HA :: 4.04 HB2 :: 3.45 HB3 :: 3.73 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) FLAG polypeptide(L) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.93 L 0.05 C Shift Assignments>> CA :: 46.77 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.71 HA2 :: 3.93 HA3 :: 3.93 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.I22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.99 C Shift Assignments>> CA :: 64.03 CB :: 37.14 CG1 :: 27.84 CG2 :: 16.71 CD1 :: 11.43 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.78 HA :: 3.84 HB :: 1.91 HG12 :: 1.10 HG13 :: 1.37 HG21 :: 0.85 HG22 :: 0.85 HG23 :: 0.85 HD11 :: 0.70 HD12 :: 0.70 HD13 :: 0.70 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) FLAG polypeptide(L) 1.Q23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.43 K 0.37 E 0.12 I 0.04 M 0.02 C Shift Assignments>> CB :: 28.22 CG :: 33.99 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.09 HA :: 3.97 HB2 :: 2.05 HB3 :: 2.16 HG2 :: 2.26 HG3 :: 2.45 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) FLAG polypeptide(L) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> CA :: 60.77 CB :: 38.18 CD1 :: 132.96 CD2 :: 132.96 CE1 :: 118.09 CE2 :: 118.09 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.93 HA :: 4.35 HB2 :: 3.19 HB3 :: 3.25 HD1 :: 7.14 HD2 :: 7.14 HE1 :: 6.83 HE2 :: 6.83 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) FLAG polypeptide(L) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.95 A 0.01 G 0.01 C Shift Assignments>> CA :: 57.53 CB :: 41.90 CG :: 26.80 CD1 :: 23.85 CD2 :: 22.49 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 :: 8.17 HA :: 4.03 HB2 :: 1.58 HB3 :: 1.92 HG :: 1.91 HD11 :: 0.94 HD12 :: 0.94 HD13 :: 0.94 HD21 :: 0.94 HD22 :: 0.94 HD23 :: 0.94 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) FLAG polypeptide(L) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.51 A 0.46 I 0.02 C Shift Assignments>> CA :: 54.45 CB :: 17.77 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.60 HA :: 4.13 HB1 :: 1.48 HB2 :: 1.48 HB3 :: 1.48 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.91 L 0.07 C Shift Assignments>> CA :: 45.97 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.88 HA2 :: 3.96 HA3 :: 3.96 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.9 A 0.06 G 0.03 C Shift Assignments>> CA :: 55.93 CB :: 42.36 CG :: 26.49 CD1 :: 24.77 CD2 :: 22.45 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 :: 7.69 HA :: 4.34 HB2 :: 1.61 HB3 :: 1.79 HG :: 1.68 HD11 :: 0.87 HD12 :: 0.87 HD13 :: 0.87 HD21 :: 0.82 HD22 :: 0.82 HD23 :: 0.82 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) FLAG polypeptide(L) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.35 V 0.25 T 0.2 I 0.15 F 0.01 C Shift Assignments>> CB :: 64.11 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.82 HA :: 4.57 HB2 :: 3.96 HB3 :: 4.00 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) FLAG polypeptide(L) 1.T30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.4 T 0.36 M 0.09 A 0.08 L 0.04 C Shift Assignments>> CG2 :: 21.27 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.74 HA :: 4.55 HB :: 4.43 HG21 :: 1.28 HG22 :: 1.28 HG23 :: 1.28 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) ########################################################################### Overall Results: #Consistent: 28 #Clerical: 2 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 30 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 30 #Suspicious: 0 C Shift Results: #Consistent: 106 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 220 #Duplicate: 0 #Unknown: 6 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K6 HZ1 = 7.62(U) 1.K6 HZ2 = 7.62(U) 1.K6 HZ3 = 7.62(U) 1.K13 HZ1 = 7.58(U) 1.K13 HZ2 = 7.58(U) 1.K13 HZ3 = 7.58(U)