Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.36 R 0.33 K 0.13 F 0.07 Y 0.04 G 0.03 I 0.01 C Shift Assignments>> C :: 169.94 CA :: 42.77 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.88 HA3 :: 3.88 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 L 0.22 R 0.17 F 0.02 Y 0.01 C Shift Assignments>> C :: 173.69 CA :: 44.56 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.57 HA2 :: 3.95 HA3 :: 4.07 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.94 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.47 CA :: 62.06 CB :: 37.68 CG1 :: 26.74 CG2 :: 16.59 CD1 :: 12.99 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 :: 8.34 HA :: 3.64 HB :: 1.41 HG12 :: 0.80 HG13 :: 0.97 HG21 :: 0.30 HG22 :: 0.30 HG23 :: 0.30 HD11 :: 0.53 HD12 :: 0.53 HD13 :: 0.53 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) N Shift Assignments>> N :: 119.87 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 174.32 CA :: 56.31 CB :: 37.84 CG :: 138.60 CD1 :: 131.23 CD2 :: 131.23 CE1 :: 130.24 CE2 :: 130.24 CZ :: 128.29 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 :: 7.85 HA :: 4.57 HB2 :: 3.14 HB3 :: 2.97 HD1 :: 7.13 HD2 :: 7.13 HE1 :: 7.09 HE2 :: 7.09 HZ :: 7.00 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) N Shift Assignments>> N :: 117.79 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.16 CA :: 57.01 CB :: 64.87 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.97 HA :: 4.56 HB2 :: 3.96 HB3 :: 4.18 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 :: 115.67 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 I 0.06 V 0.01 C Shift Assignments>> C :: 178.29 CA :: 54.85 CB :: 18.07 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.00 HA :: 4.08 HB1 :: 1.52 HB2 :: 1.52 HB3 :: 1.52 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.39 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 K 0.31 I 0.21 R 0.03 C Shift Assignments>> C :: 177.44 CA :: 59.01 CB :: 28.22 CG :: 35.18 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 :: 8.59 HA :: 3.99 HB2 :: 2.08 HB3 :: 2.01 HG2 :: 2.43 HG3 :: 2.35 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) N Shift Assignments>> N :: 116.18 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 177.13 CA :: 60.33 CB :: 39.16 CG :: 139.10 CD1 :: 131.53 CD2 :: 131.53 CE1 :: 130.00 CE2 :: 130.00 CZ :: 128.29 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 :: 7.86 HA :: 4.33 HB2 :: 3.27 HB3 :: 3.25 HD1 :: 7.14 HD2 :: 7.14 HE1 :: 6.84 HE2 :: 6.84 HZ :: 6.64 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) N Shift Assignments>> N :: 118.05 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.05 C Shift Assignments>> C :: 177.13 CA :: 57.99 CB :: 41.51 CG :: 26.43 CD1 :: 25.26 CD2 :: 22.84 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 :: 8.24 HA :: 3.99 HB2 :: 1.55 HB3 :: 2.05 HG :: 2.05 HD11 :: 1.00 HD12 :: 1.00 HD13 :: 1.00 HD21 :: 1.01 HD22 :: 1.01 HD23 :: 1.01 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) N Shift Assignments>> N :: 119.11 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.69 R 0.29 C Shift Assignments>> C :: 174.01 CA :: 58.85 CB :: 32.29 CG :: 25.65 CD :: 29.32 CE :: 41.59 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 :: 7.95 HA :: 3.92 HB2 :: 1.94 HB3 :: 1.90 HG2 :: 1.64 HG3 :: 1.42 HD2 :: 1.73 HD3 :: 1.70 HE2 :: 2.89 HE3 :: 2.85 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 :: 115.32 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.29 CA :: 62.68 CB :: 32.68 CG1 :: 21.19 CG2 :: 21.12 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 :: 6.94 HA :: 4.18 HB :: 1.96 HG11 :: 0.83 HG12 :: 0.83 HG13 :: 0.83 HG21 :: 0.97 HG22 :: 0.97 HG23 :: 0.97 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) N Shift Assignments>> N :: 110.25 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 175.72 CA :: 60.41 CB :: 40.33 CG :: 138.10 CD1 :: 131.06 CD2 :: 131.06 CE1 :: 130.18 CE2 :: 130.18 CZ :: 128.69 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 :: 8.61 HA :: 4.18 HB2 :: 2.60 HB3 :: 2.56 HD1 :: 7.04 HD2 :: 7.04 HE1 :: 7.24 HE2 :: 7.24 HZ :: 7.21 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) N Shift Assignments>> N :: 121.29 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 V 0.02 C Shift Assignments>> CA :: 59.09 CB :: 38.38 CG :: 26.98 CD1 :: 24.87 CD2 :: 22.84 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 :: 8.42 HA :: 4.16 HB2 :: 1.95 HB3 :: 1.50 HG :: 1.85 HD11 :: 0.97 HD12 :: 0.97 HD13 :: 0.97 HD21 :: 0.90 HD22 :: 0.90 HD23 :: 0.90 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) N Shift Assignments>> N :: 115.42 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.15 CA :: 65.80 CB :: 30.34 CG :: 28.15 CD :: 49.71 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.13 HB2 :: 2.09 HB3 :: 1.81 HG2 :: 2.46 HG3 :: 1.84 HD2 :: 3.55 HD3 :: 3.50 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 174.16 CA :: 63.33 CB :: 62.06 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.15 HA :: 4.04 HB2 :: 4.02 HB3 :: 3.68 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 :: 112.33 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.03 A 0.02 G 0.01 C Shift Assignments>> C :: 180.10 CA :: 55.34 CB :: 41.98 CG :: 26.04 CD1 :: 25.10 CD2 :: 23.62 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 :: 7.77 HA :: 4.80 HB2 :: 1.71 HB3 :: 1.32 HG :: 1.57 HD11 :: 0.74 HD12 :: 0.74 HD13 :: 0.74 HD21 :: 0.83 HD22 :: 0.83 HD23 :: 0.83 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) N Shift Assignments>> N :: 120.48 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 C Shift Assignments>> C :: 176.97 CA :: 57.91 CB :: 40.80 CG :: 26.51 CD1 :: 23.77 CD2 :: 23.85 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 :: 8.05 HA :: 4.07 HB2 :: 1.70 HB3 :: 1.73 HG :: 1.67 HD11 :: 0.82 HD12 :: 0.82 HD13 :: 0.82 HD21 :: 0.78 HD22 :: 0.78 HD23 :: 0.78 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) N Shift Assignments>> N :: 122.15 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.97 R 0.01 C Shift Assignments>> C :: 177.91 CA :: 57.76 CB :: 41.12 CG :: 26.59 CD1 :: 23.96 CD2 :: 23.56 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 :: 7.94 HA :: 3.99 HB2 :: 1.77 HB3 :: 1.75 HG :: 1.70 HD11 :: 0.84 HD12 :: 0.84 HD13 :: 0.84 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) N Shift Assignments>> N :: 117.49 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.86 T 0.13 C Shift Assignments>> C :: 176.82 CA :: 63.19 CB :: 59.73 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.97 HA :: 3.84 HB2 :: 3.73 HB3 :: 3.89 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 :: 115.97 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.H20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.99 C Shift Assignments>> C :: 176.97 CA :: 62.22 CB :: 27.44 CG :: 128.00 CD2 :: 126.31 CE1 :: 135.45 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 :: 7.60 HA :: 4.08 HB2 :: 2.91 HB3 :: 2.73 HD2 :: 6.15 HE1 :: 6.82 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 :: 119.72 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.97 R 0.01 C Shift Assignments>> C :: 178.22 CA :: 57.91 CB :: 40.96 CG :: 26.27 CD1 :: 24.48 CD2 :: 22.91 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 :: 8.20 HA :: 4.07 HB2 :: 1.98 HB3 :: 1.51 HG :: 1.87 HD11 :: 0.79 HD12 :: 0.79 HD13 :: 0.79 HD21 :: 0.78 HD22 :: 0.78 HD23 :: 0.78 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) N Shift Assignments>> N :: 120.78 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.97 R 0.01 A 0.01 C Shift Assignments>> C :: 177.44 CA :: 57.76 CB :: 40.80 CG :: 26.19 CD1 :: 24.63 CD2 :: 22.84 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 :: 8.51 HA :: 3.93 HB2 :: 1.93 HB3 :: 1.45 HG :: 1.84 HD11 :: 0.79 HD12 :: 0.79 HD13 :: 0.79 HD21 :: 0.77 HD22 :: 0.77 HD23 :: 0.77 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) N Shift Assignments>> N :: 118.60 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 I 0.1 V 0.01 C Shift Assignments>> C :: 178.22 CA :: 55.26 CB :: 18.07 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.83 HA :: 3.97 HB1 :: 1.75 HB2 :: 1.75 HB3 :: 1.75 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.03 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.38 CA :: 64.87 CB :: 37.37 CG1 :: 28.46 CG2 :: 16.43 CD1 :: 13.07 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 :: 8.21 HA :: 3.90 HB :: 2.06 HG12 :: 1.20 HG13 :: 2.18 HG21 :: 0.85 HG22 :: 0.85 HG23 :: 0.85 HD11 :: 0.82 HD12 :: 0.82 HD13 :: 0.82 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) N Shift Assignments>> N :: 118.33 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 P 0.05 A 0.04 L 0.03 C Shift Assignments>> C :: 173.85 CA :: 47.53 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.59 HA2 :: 3.60 HA3 :: 3.63 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.32 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.02 C Shift Assignments>> C :: 178.22 CA :: 57.60 CB :: 41.04 CG :: 26.43 CD1 :: 24.79 CD2 :: 23.07 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 :: 8.83 HA :: 4.11 HB2 :: 2.03 HB3 :: 1.64 HG :: 1.71 HD11 :: 0.87 HD12 :: 0.87 HD13 :: 0.87 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) N Shift Assignments>> N :: 122.35 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.64 P 0.21 A 0.1 L 0.02 C Shift Assignments>> C :: 174.16 CA :: 47.92 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.52 HA2 :: 3.76 HA3 :: 4.52 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.26 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.13 CA :: 65.34 CB :: 36.90 CG1 :: 28.93 CG2 :: 16.90 CD1 :: 13.93 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 :: 8.78 HA :: 3.59 HB :: 2.15 HG12 :: 2.14 HG13 :: 1.00 HG21 :: 0.82 HG22 :: 0.82 HG23 :: 0.82 HD11 :: 0.84 HD12 :: 0.84 HD13 :: 0.84 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) N Shift Assignments>> N :: 123.97 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Y29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 176.97 CA :: 61.90 CB :: 37.91 CG :: 128.30 CD1 :: 132.05 CD2 :: 132.05 CE1 :: 117.41 CE2 :: 117.41 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 :: 8.11 HA :: 3.88 HB2 :: 3.49 HB3 :: 2.99 HD1 :: 6.92 HD2 :: 6.92 HE1 :: 6.70 HE2 :: 6.70 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) N Shift Assignments>> N :: 119.57 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.76 CA :: 65.02 CB :: 37.60 CG1 :: 28.46 CG2 :: 16.74 CD1 :: 13.15 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 :: 8.49 HA :: 3.40 HB :: 2.04 HG12 :: 2.12 HG13 :: 1.06 HG21 :: 0.86 HG22 :: 0.86 HG23 :: 0.86 HD11 :: 0.85 HD12 :: 0.85 HD13 :: 0.85 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) N Shift Assignments>> N :: 118.00 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.04 P 0.03 A 0.03 C Shift Assignments>> C :: 174.32 CA :: 47.38 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.36 HA2 :: 3.65 HA3 :: 3.94 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.26 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.94 G 0.05 C Shift Assignments>> C :: 177.29 CA :: 57.05 CB :: 29.63 CG :: 26.98 CD :: 42.60 CZ :: 159.47 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 :: 8.09 HA :: 4.03 HB2 :: 1.86 HB3 :: 1.78 HG2 :: 1.76 HG3 :: 1.74 HD2 :: 3.18 HD3 :: 3.08 HE :: 7.61 HH11 :: 6.86 HH12 :: 6.86 HH21 :: 6.86 HH22 :: 6.86 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 :: 118.05 NE :: 83.75 NH1 :: 72.20 NH2 :: 72.20 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.R33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.97 G 0.02 C Shift Assignments>> C :: 176.19 CA :: 55.67 CB :: 29.71 CG :: 26.51 CD :: 42.05 CZ :: 159.16 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 :: 7.76 HA :: 4.26 HB2 :: 1.87 HB3 :: 1.63 HG2 :: 1.42 HG3 :: 1.40 HD2 :: 2.92 HD3 :: 2.89 HE :: 7.40 HH11 :: 6.83 HH12 :: 6.83 HH21 :: 6.83 HH22 :: 6.83 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 :: 117.39 NE :: 84.50 NH1 :: 72.20 NH2 :: 72.20 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.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.85 A 0.11 R 0.01 C Shift Assignments>> C :: 175.41 CA :: 54.44 CB :: 41.59 CG :: 25.65 CD1 :: 25.49 CD2 :: 22.60 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 :: 7.53 HA :: 4.39 HB2 :: 1.66 HB3 :: 1.77 HG :: 1.90 HD11 :: 0.87 HD12 :: 0.87 HD13 :: 0.87 HD21 :: 0.84 HD22 :: 0.84 HD23 :: 0.84 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) N Shift Assignments>> N :: 119.36 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 62.78 CB :: 70.18 CG2 :: 21.63 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 :: 7.43 HA :: 4.13 HB :: 4.24 HG21 :: 1.19 HG22 :: 1.19 HG23 :: 1.19 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) N Shift Assignments>> N :: 116.99 Ave N Shift Values>> N :: 115.7(5.05) ########################################################################### Overall Results: #Consistent: 35 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 35 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 35 #Suspicious: 0 C Shift Results: #Consistent: 178 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 284 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 39 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0