Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.42 M 0.38 A 0.16 I 0.02 C Shift Assignments>> CA :: 55.683 CB :: 35.455 CG :: 31.205 CE :: 17.348 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>> HA :: 4.225 HB2 :: 2.179 HB3 :: 2.315 HG2 :: 2.577 HG3 :: 2.710 HE1 :: 2.280 HE2 :: 2.280 HE3 :: 2.280 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.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.8 C 0.19 C Shift Assignments>> C :: 175.217 CA :: 63.185 CB :: 32.762 CG1 :: 21.378 CG2 :: 21.378 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 :: 4.232 HB :: 2.106 HG11 :: 1.123 HG12 :: 1.123 HG13 :: 1.123 HG21 :: 1.034 HG22 :: 1.034 HG23 :: 1.034 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.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.46 A 0.01 C Shift Assignments>> C :: 176.268 CA :: 58.702 CB :: 39.971 CG1 :: 27.357 CG2 :: 19.252 CD1 :: 12.982 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 :: 8.394 HA :: 5.140 HB :: 1.929 HG12 :: 1.273 HG13 :: 1.532 HG21 :: 0.958 HG22 :: 0.958 HG23 :: 0.958 HD11 :: 0.859 HD12 :: 0.859 HD13 :: 0.859 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 :: 127.166 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.848 CA :: 56.951 CB :: 65.081 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.846 HA :: 4.950 HB2 :: 3.808 HB3 :: 3.904 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 :: 121.483 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.4 A 0.01 C Shift Assignments>> C :: 176.125 CA :: 58.933 CB :: 39.971 CG1 :: 27.127 CG2 :: 17.659 CD1 :: 13.143 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 :: 8.527 HA :: 5.480 HB :: 1.521 HG12 :: 1.033 HG13 :: 1.279 HG21 :: 0.415 HG22 :: 0.415 HG23 :: 0.415 HD11 :: 0.646 HD12 :: 0.646 HD13 :: 0.646 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 :: 121.449 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.R6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.36 K 0.32 R 0.25 G 0.04 C Shift Assignments>> C :: 175.118 CA :: 54.835 CB :: 32.606 CG :: 25.427 CD :: 42.965 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 :: 9.250 HA :: 5.196 HB2 :: 1.903 HB3 :: 2.363 HG2 :: 1.408 HG3 :: 1.530 HD2 :: 3.215 HD3 :: 3.215 HE :: 9.131(S) HH11 :: 6.110 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 :: 122.280 NE :: 117.001 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.R7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.39 C 0.36 K 0.21 L 0.02 HN Overlap>> 1.E14 1.E14 1.R36 1.R36 C Shift Assignments>> C :: 178.564 CA :: 55.347 CB :: 30.208 CG :: 26.955 CD :: 41.830 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 :: 8.769 HA :: 4.660 HB2 :: 1.758 HB3 :: 1.958 HG2 :: 1.018 HG3 :: 1.526 HD2 :: 2.352(S) HD3 :: 2.518 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 :: 119.680 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.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.826 CA :: 58.250 CB :: 64.056 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.112 HA :: 4.287 HB2 :: 3.722 HB3 :: 4.028 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 :: 116.617 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 R 0.28 K 0.17 G 0.14 C Shift Assignments>> C :: 178.441 CA :: 54.663 CB :: 33.000 CG :: 28.283 CD :: 43.689 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 :: 9.438 HA :: 4.860 HB2 :: 1.701 HB3 :: 2.231 HG2 :: 1.713 HG3 :: 1.713 HD2 :: 3.297 HD3 :: 3.421 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 :: 120.249 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.H10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.4 C 0.32 H 0.26 C Shift Assignments>> C :: 178.154 CA :: 59.892 CB :: 30.203 CD2 :: 119.662 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>> HA :: 4.444 HB2 :: 3.231 HB3 :: 3.378 HD2 :: 7.214 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.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.3 I 0.22 K 0.08 Q 0.02 C Shift Assignments>> C :: 177.053 CA :: 58.830 CB :: 28.549 CG :: 36.518 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 :: 9.713 HA :: 4.371 HB2 :: 2.254 HB3 :: 2.254 HG2 :: 2.460 HG3 :: 2.460 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 :: 116.340 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.31 K 0.12 Q 0.11 M 0.1 I 0.02 HN Overlap>> 1.D41 1.D41 C Shift Assignments>> C :: 176.288 CA :: 55.518 CB :: 29.877 CG :: 35.721 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 :: 7.667 HA :: 5.043 HB2 :: 2.016 HB3 :: 2.469 HG2 :: 2.334 HG3 :: 2.744 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 :: 118.510 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.64 A 0.12 C 0.07 N 0.06 G 0.02 D 0.02 C Shift Assignments>> C :: 175.043 CA :: 49.029 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.813 HA2 :: 3.610 HA3 :: 4.017 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.078 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.29 I 0.28 K 0.05 Q 0.01 M 0.01 HN Overlap>> 1.R7 1.R7 C Shift Assignments>> C :: 179.632 CA :: 59.868 CB :: 29.050 CG :: 36.518 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 :: 8.755 HA :: 4.104 HB2 :: 2.157 HB3 :: 2.157 HG2 :: 2.420 HG3 :: 2.488 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 :: 119.636 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.3 I 0.29 K 0.03 M 0.01 C Shift Assignments>> C :: 179.712 CA :: 59.574 CB :: 29.384 CG :: 37.049 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 :: 8.249 HA :: 4.305 HB2 :: 2.177 HB3 :: 2.406 HG2 :: 2.471 HG3 :: 2.573 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 :: 121.304 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 L 0.37 C Shift Assignments>> C :: 178.611 CA :: 57.941 CB :: 40.150 CG :: 26.496 CD1 :: 23.237 CD2 :: 26.393 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 :: 8.015 HA :: 4.194 HB2 :: 0.845 HB3 :: 1.878 HG :: 1.955 HD11 :: 0.804 HD12 :: 0.804 HD13 :: 0.804 HD21 :: 0.789 HD22 :: 0.789 HD23 :: 0.789 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 :: 119.906 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 178.489 CA :: 66.788 CB :: 31.953 CG1 :: 23.686 CG2 :: 21.794 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 :: 8.328 HA :: 3.535 HB :: 2.314 HG11 :: 1.049 HG12 :: 1.049 HG13 :: 1.049 HG21 :: 1.025 HG22 :: 1.025 HG23 :: 1.025 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 :: 120.165 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 A 0.21 I 0.08 C 0.03 V 0.01 C Shift Assignments>> C :: 180.259 CA :: 56.074 CB :: 18.025 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.163 HA :: 4.319 HB1 :: 1.703 HB2 :: 1.703 HB3 :: 1.703 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.241 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 C 0.04 C Shift Assignments>> C :: 177.271 CA :: 66.447 CB :: 38.271 CG1 :: 29.959 CG2 :: 16.863 CD1 :: 14.205 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 :: 7.745 HA :: 3.716 HB :: 2.372 HG12 :: 2.245 HG13 :: 1.134 HG21 :: 0.859 HG22 :: 0.859 HG23 :: 0.859 HD11 :: 0.917 HD12 :: 0.917 HD13 :: 0.917 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 :: 118.057 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.W20 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.45 HN Overlap>> 1.R89 1.R89 C Shift Assignments>> C :: 176.506 CA :: 63.877 CB :: 28.502 CZ2 :: 114.334 CH2 :: 122.495 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 :: 8.257 HA :: 3.527 HB2 :: 3.001 HB3 :: 3.895 HD1 :: 7.488 HE3 :: 7.189 HZ2 :: 7.120 HZ3 :: 7.906 HH2 :: 6.926 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 :: 121.088 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) SRO Rule Breaks>> (HA > HB3 : 0.9964) FLAG polypeptide(L) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.48 I 0.39 C 0.06 W 0.02 V 0.01 R 0.01 C Shift Assignments>> C :: 176.506 CA :: 63.611 CB :: 27.487 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.090 HA :: 3.568 HB2 :: 2.929 HB3 :: 3.286 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 :: 115.906 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.32 G 0.13 K 0.11 C Shift Assignments>> C :: 179.927 CA :: 59.728 CB :: 31.166 CG :: 29.300 CD :: 43.615 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 :: 8.333 HA :: 4.102 HB2 :: 1.751 HB3 :: 1.902 HG2 :: 1.791 HG3 :: 2.028 HD2 :: 3.359 HE :: 8.590 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 :: 116.520 NE :: 113.218 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.S23 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 :: 179.927 CA :: 62.343 CB :: 64.142 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.710 HA :: 4.286 HB2 :: 4.075 HB3 :: 4.216 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 :: 114.634 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> V 0.93 C 0.06 C Shift Assignments>> CA :: 65.866 CB :: 30.818 CG1 :: 20.540 CG2 :: 21.090 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 :: 8.033 HA :: 3.565 HB :: 1.105 HG11 :: 0.025 HG12 :: 0.025 HG13 :: 0.025 HG21 :: -0.383(S) HG22 :: -0.383(S) HG23 :: -0.383(S) 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.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> F 0.23 Y 0.23 C 0.18 D 0.1 L 0.08 I 0.05 N 0.03 K 0.03 E 0.01 C Shift Assignments>> CA :: 57.054 CB :: 39.785 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 :: 8.145 HA :: 4.485 HB2 :: 2.703 HB3 :: 2.747 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.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.36 C 0.05 L 0.04 V 0.01 C Shift Assignments>> CA :: 54.225 CB :: 20.001 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.583 HA :: 4.583 HB1 :: 1.765 HB2 :: 1.765 HB3 :: 1.765 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.259 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.88 C 0.11 C Shift Assignments>> CA :: 62.543 CB :: 72.275 CG2 :: 21.725 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 :: 8.250 HA :: 4.925 HB :: 4.753 HG21 :: 1.378 HG22 :: 1.378 HG23 :: 1.378 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.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.37 C 0.34 W 0.27 C Shift Assignments>> C :: 176.670 CA :: 54.198 CB :: 27.400 CE1 :: 138.775 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 :: 8.945 HA :: 4.826 HB2 :: 3.133 HB3 :: 2.664 HE1 :: 7.853 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 :: 124.140 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.19 F 0.18 D 0.18 C 0.17 N 0.1 L 0.09 I 0.02 K 0.02 E 0.01 HN Overlap>> 1.L133 1.L133 C Shift Assignments>> C :: 175.187 CA :: 55.908 CB :: 39.705 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 :: 8.405 HA :: 4.420 HB2 :: 2.815 HB3 :: 3.022 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 :: 119.745 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F30 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.52 C 0.41 F 0.06 C Shift Assignments>> C :: 176.048 CA :: 55.377 CB :: 38.954 CD1 :: 133.050 CE1 :: 133.369(A) 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 :: 6.746 HA :: 4.782 HB2 :: 3.260 HB3 :: 3.640 HD1 :: 7.365 HE1 :: 7.249 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 :: 112.900 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.3 G 0.13 A 0.09 R 0.05 C Shift Assignments>> C :: 177.819 CA :: 55.347 CB :: 43.424 CG :: 25.820 CD1 :: 22.174 CD2 :: 25.893 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 :: 6.870 HA :: 4.260 HB2 :: 1.387 HB3 :: 1.741 HG :: 1.230 HD11 :: 0.499 HD12 :: 0.499 HD13 :: 0.499 HD21 :: 0.710 HD22 :: 0.710 HD23 :: 0.710 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 :: 122.045 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.V90 1.V90 C Shift Assignments>> C :: 174.620 CA :: 57.909 CB :: 64.408 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.950 HA :: 4.687 HB2 :: 4.386 HB3 :: 4.639 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 :: 117.995 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.3 I 0.05 C 0.03 V 0.01 C Shift Assignments>> C :: 180.920 CA :: 55.642 CB :: 18.463 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.140 HA :: 4.240 HB1 :: 1.637 HB2 :: 1.637 HB3 :: 1.637 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.117 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 C 0.33 E 0.27 K 0.03 C Shift Assignments>> C :: 179.003 CA :: 59.928 CB :: 29.221 CG :: 37.049 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 :: 9.192 HA :: 4.286 HB2 :: 2.221 HB3 :: 2.287 HG2 :: 2.533 HG3 :: 2.609 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 :: 117.202 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.45 C Shift Assignments>> C :: 177.401 CA :: 57.236 CB :: 38.954 CD1 :: 132.726 CE1 :: 119.666 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 :: 8.100 HA :: 5.250 HB2 :: 3.219 HB3 :: 3.523 HD1 :: 7.355 HE1 :: 6.951 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 :: 123.071 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.R36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.36 K 0.16 L 0.03 HN Overlap>> 1.R7 1.R7 C Shift Assignments>> C :: 179.301 CA :: 59.445 CB :: 29.221 CG :: 27.487 CD :: 41.830 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 :: 8.696 HA :: 4.014 HB2 :: 2.295 HB3 :: 1.938 HG2 :: 1.820 HG3 :: 1.820 HD2 :: 3.034 HD3 :: 3.418 HE :: 8.120 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 :: 119.753 NE :: 115.562 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.T37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 175.740 CA :: 66.964 CB :: 69.098 CG2 :: 21.944 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 :: 8.087 HA :: 4.261 HB :: 4.448 HG21 :: 1.440 HG22 :: 1.440 HG23 :: 1.440 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 :: 116.751 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E38 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 E 0.41 Q 0.07 C Shift Assignments>> C :: 180.218 CA :: 59.787 CB :: 30.408 CG :: 36.133 CD :: 179.780 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 :: 8.007 HA :: 4.272 HB2 :: 2.447 HB3 :: 2.560 HG2 :: 2.420 HG3 :: 2.685 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 :: 124.349 Ave N Shift Values>> N :: 120.68(3.68) SRO Rule Breaks>> (CD > C : 0.9907) FLAG polypeptide(L) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.33 R 0.13 G 0.05 C Shift Assignments>> C :: 178.010 CA :: 57.738 CB :: 42.893 CG :: 26.955 CD1 :: 23.237 CD2 :: 25.627 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 :: 9.208 HA :: 4.050 HB2 :: 1.587 HB3 :: 1.998 HG :: 1.429 HD11 :: 0.920 HD12 :: 0.920 HD13 :: 0.920 HD21 :: 0.519 HD22 :: 0.519 HD23 :: 0.519 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 :: 119.594 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.25 K 0.06 Q 0.01 M 0.01 C Shift Assignments>> C :: 177.740 CA :: 59.557 CB :: 29.164 CG :: 36.518 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 :: 7.830 HA :: 3.475 HB2 :: 2.352 HB3 :: 2.352 HG2 :: 2.335 HG3 :: 2.302 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 :: 119.976 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.18 C 0.15 K 0.14 L 0.11 D 0.07 I 0.05 R 0.02 N 0.01 HN Overlap>> 1.E12 1.E12 C Shift Assignments>> C :: 179.266 CA :: 57.738 CB :: 40.833 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 :: 7.680 HA :: 4.438 HB2 :: 2.778 HB3 :: 2.906 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 :: 118.527 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.34 R 0.1 G 0.01 C Shift Assignments>> C :: 180.141 CA :: 58.250 CB :: 42.159 CG :: 27.227 CD1 :: 25.350 CD2 :: 24.027 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 :: 7.689 HA :: 4.200 HB2 :: 1.815 HB3 :: 2.001 HG :: 1.844 HD11 :: 1.078 HD12 :: 1.078 HD13 :: 1.078 HD21 :: 1.024 HD22 :: 1.024 HD23 :: 1.024 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 :: 121.063 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.97 C 0.02 C Shift Assignments>> C :: 178.501 CA :: 67.130 CB :: 31.371 CG1 :: 21.713 CG2 :: 20.846 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 :: 8.716 HA :: 3.435 HB :: 1.337 HG11 :: -0.001 HG12 :: -0.001 HG13 :: -0.001 HG21 :: 0.221 HG22 :: 0.221 HG23 :: 0.221 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 :: 121.194 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 R 0.22 K 0.16 G 0.08 HN Overlap>> 1.F122 1.F122 1.K118 1.K118 C Shift Assignments>> C :: 177.741 CA :: 60.129 CB :: 29.918 CG :: 30.315 CD :: 42.992 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 :: 8.565 HA :: 3.817 HB2 :: 1.862 HB3 :: 1.900 HG2 :: 1.728 HG3 :: 1.728 HD2 :: 3.343 HD3 :: 3.343 HE :: 8.257 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 :: 119.263 NE :: 114.992 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.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.424 CB :: 64.142 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.374 HA :: 4.469 HB2 :: 3.986 HB3 :: 4.067 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 :: 110.872 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.38 Y 0.33 C 0.26 G 0.02 C Shift Assignments>> C :: 176.257 CA :: 59.275 CB :: 42.359 CD1 :: 132.208 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 :: 7.952 HA :: 4.793 HB2 :: 2.945 HB3 :: 3.337 HD1 :: 7.246 HE1 :: 7.344 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 :: 120.778 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 L 0.41 C Shift Assignments>> C :: 174.118 CA :: 59.361 CB :: 40.236 CG :: 26.654 CD1 :: 24.428 CD2 :: 25.757 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 :: 8.726 HA :: 3.820 HB2 :: 1.288 HB3 :: 1.560 HG :: 1.633 HD11 :: 0.538 HD12 :: 0.538 HD13 :: 0.538 HD21 :: 0.585 HD22 :: 0.585 HD23 :: 0.585 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 :: 121.038 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.54 C 0.45 C Shift Assignments>> C :: 176.826 CA :: 66.267 CB :: 31.782 CG :: 28.815 CD :: 51.127 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 :: 4.158 HB2 :: 1.875 HB3 :: 2.415 HG2 :: 1.652 HG3 :: 2.243 HD2 :: 3.241 HD3 :: 3.569 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.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.36 M 0.14 K 0.05 Q 0.02 I 0.02 C Shift Assignments>> C :: 175.939 CA :: 55.006 CB :: 30.587 CG :: 36.518 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 :: 7.118 HA :: 4.530 HB2 :: 1.896 HB3 :: 2.327 HG2 :: 2.207 HG3 :: 2.323 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 :: 110.936 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.09 C 0.01 C Shift Assignments>> C :: 176.588 CA :: 50.486 CB :: 18.634 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.582 HA :: 4.476 HB1 :: 1.131 HB2 :: 1.131 HB3 :: 1.131 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.318 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.61 P 0.38 C Shift Assignments>> CA :: 62.007 CB :: 28.335 CG :: 28.050 CD :: 50.064 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 :: 4.829 HB2 :: 1.957 HB3 :: 2.290 HG2 :: 2.284 HG3 :: 2.284 HD2 :: 3.649 HD3 :: 3.834 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.L52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 G 0.25 C 0.25 R 0.08 C Shift Assignments>> C :: 177.936 CA :: 55.111 CB :: 44.221 CG :: 26.524 CD1 :: 25.096 CD2 :: 26.670 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 :: 7.849 HA :: 4.725 HB2 :: 1.554 HB3 :: 1.844 HG :: 1.670 HD11 :: 0.909 HD12 :: 0.909 HD13 :: 0.909 HD21 :: 0.645 HD22 :: 0.645 HD23 :: 0.645 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 :: 122.957 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.W53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 W 0.36 H 0.07 C Shift Assignments>> C :: 175.422 CA :: 56.543 CB :: 31.667 CD1 :: 128.197 CZ2 :: 115.439 CZ3 :: 122.464 CH2 :: 125.183 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 :: 9.041 HA :: 5.122 HB2 :: 3.098 HB3 :: 3.310 HD1 :: 7.555 HE1 :: 10.758 HE3 :: 7.424 HZ2 :: 7.779 HZ3 :: 7.342 HH2 :: 7.558 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 :: 121.171 NE1 :: 130.269 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.V54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 V 0.37 C Shift Assignments>> C :: 174.735 CA :: 59.958 CB :: 34.814 CG1 :: 21.858 CG2 :: 23.502 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 :: 9.930 HA :: 5.244 HB :: 2.180 HG11 :: 0.943 HG12 :: 0.943 HG13 :: 0.943 HG21 :: 1.154 HG22 :: 1.154 HG23 :: 1.154 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 :: 118.793 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.07 C 0.05 L 0.02 C Shift Assignments>> C :: 176.742 CA :: 49.799 CB :: 20.640 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.257 HA :: 5.428 HB1 :: 1.137 HB2 :: 1.137 HB3 :: 1.137 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.519 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 V 0.09 A 0.05 I 0.02 C Shift Assignments>> C :: 175.202 CA :: 58.033 CB :: 35.710 CG1 :: 18.813 CG2 :: 21.643 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 :: 9.573 HA :: 5.530 HB :: 1.975 HG11 :: 1.049 HG12 :: 1.049 HG13 :: 1.049 HG21 :: 0.727 HG22 :: 0.727 HG23 :: 0.727 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 :: 116.942 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 D 0.2 C 0.15 Y 0.03 L 0.03 F 0.03 C Shift Assignments>> C :: 178.186 CA :: 50.907 CB :: 39.296 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 :: 7.903 HA :: 5.315 HB2 :: 2.898 HB3 :: 3.790 HD21 :: 8.018 HD22 :: 7.569 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) N Shift Assignments>> N :: 117.004 ND2 :: 113.227 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.31 I 0.22 K 0.07 Q 0.02 M 0.01 C Shift Assignments>> C :: 177.181 CA :: 59.095 CB :: 28.879 CG :: 36.518 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 :: 9.906 HA :: 4.344 HB2 :: 2.299 HB3 :: 2.299 HG2 :: 2.436 HG3 :: 2.595 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 :: 118.207 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.R59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.33 G 0.1 K 0.07 L 0.02 C Shift Assignments>> C :: 175.368 CA :: 55.392 CB :: 29.877 CG :: 27.828 CD :: 43.566 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 :: 7.848 HA :: 4.619 HB2 :: 1.792 HB3 :: 2.238 HG2 :: 1.722 HG3 :: 1.722 HD2 :: 3.313 HD3 :: 3.351 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 :: 119.660 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.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.2 K 0.19 D 0.16 F 0.11 C 0.11 Y 0.09 R 0.07 N 0.02 I 0.01 C Shift Assignments>> C :: 175.368 CA :: 55.860 CB :: 41.516 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 :: 8.640 HA :: 4.505 HB2 :: 2.491 HB3 :: 3.361 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 :: 118.480 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Q61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.24 K 0.22 M 0.09 R 0.05 P 0.04 E 0.03 HN Overlap>> 1.I78 1.I78 C Shift Assignments>> C :: 174.641 CA :: 52.274 CB :: 29.221 CG :: 33.391 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 :: 7.753 HA :: 4.862 HB2 :: 2.107 HB3 :: 2.107 HG2 :: 2.445 HG3 :: 2.445 HE21 :: 7.778 HE22 :: 6.970 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) N Shift Assignments>> N :: 118.435 NE2 :: 112.624 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.P62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 177.029 CA :: 63.178 CB :: 32.769 CG :: 27.987 CD :: 51.392 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 :: 4.940 HB2 :: 1.915 HB3 :: 2.095 HG2 :: 1.964 HG3 :: 2.103 HD2 :: 3.947 HD3 :: 4.155 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.V63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 C 0.43 C Shift Assignments>> C :: 174.835 CA :: 61.082 CB :: 33.412 CG1 :: 19.384 CG2 :: 21.643 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 :: 9.632 HA :: 4.781 HB :: 2.695 HG11 :: 0.806 HG12 :: 0.806 HG13 :: 0.806 HG21 :: 1.138 HG22 :: 1.138 HG23 :: 1.138 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 :: 113.955 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.14 L 0.04 C Shift Assignments>> C :: 170.950 CA :: 46.638 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.068 HA2 :: 4.019 HA3 :: 4.695 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.074 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Y 0.29 F 0.29 G 0.08 C Shift Assignments>> C :: 171.798 CA :: 57.066 CB :: 43.022 CD1 :: 132.538 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 :: 9.546 HA :: 6.130 HB2 :: 3.320 HB3 :: 3.475 HD1 :: 7.137 HE1 :: 7.145 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 :: 116.416 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.M66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.44 C 0.41 M 0.11 I 0.02 C Shift Assignments>> C :: 173.076 CA :: 54.493 CB :: 38.200 CG :: 32.201 CE :: 17.887 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 :: 9.860 HA :: 5.555 HB2 :: 2.350 HB3 :: 2.400 HG2 :: 2.758 HG3 :: 2.890 HE1 :: 2.084 HE2 :: 2.084 HE3 :: 2.084 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) N Shift Assignments>> N :: 119.322 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 G 0.38 L 0.14 A 0.02 C Shift Assignments>> C :: 174.061 CA :: 54.323 CB :: 46.611 CG :: 27.607 CD1 :: 23.768 CD2 :: 26.690 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 :: 8.890 HA :: 5.271 HB2 :: 1.610 HB3 :: 2.187 HG :: 2.043 HD11 :: 1.239 HD12 :: 1.239 HD13 :: 1.239 HD21 :: 1.247 HD22 :: 1.247 HD23 :: 1.247 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 :: 126.817 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 C 0.29 L 0.19 R 0.02 C Shift Assignments>> C :: 175.935 CA :: 54.493 CB :: 45.814 CG :: 27.807 CD1 :: 24.830 CD2 :: 26.424 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 :: 9.442 HA :: 5.329 HB2 :: 1.715 HB3 :: 2.119 HG :: 1.751 HD11 :: 0.930 HD12 :: 0.930 HD13 :: 0.930 HD21 :: 1.078 HD22 :: 1.078 HD23 :: 1.078 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 :: 129.190 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.225 CA :: 56.889 CB :: 63.417 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.460 HA :: 4.942 HB2 :: 4.060 HB3 :: 4.215 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 :: 124.219 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 C 0.25 P 0.04 A 0.03 L 0.02 N 0.01 C Shift Assignments>> C :: 174.138 CA :: 47.574 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.179 HA2 :: 3.823 HA3 :: 4.204 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.848 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Q71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 Q 0.37 E 0.23 C Shift Assignments>> C :: 172.431 CA :: 55.642 CB :: 29.250 CG :: 34.924 CD :: 179.461 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 :: 8.912 HA :: 4.656 HB2 :: 2.032 HB3 :: 2.653 HG2 :: 2.304 HG3 :: 2.557 HE21 :: 7.481 HE22 :: 6.922 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) N Shift Assignments>> N :: 125.926 NE2 :: 110.841 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.H72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 H 0.18 W 0.15 Y 0.05 C Shift Assignments>> C :: 174.215 CA :: 54.920 CB :: 34.167 CD2 :: 119.821 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 :: 8.166 HA :: 5.320 HB2 :: 2.797 HB3 :: 3.473 HD2 :: 7.391 HE2 :: 7.550 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 :: 118.423 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.M73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.34 A 0.23 C Shift Assignments>> C :: 174.542 CA :: 54.493 CB :: 34.568 CG :: 31.175 CE :: 16.963 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 :: 9.139 HA :: 5.070 HB2 :: 1.932 HB3 :: 2.322 HG2 :: 2.460 HG3 :: 2.257 HE1 :: 2.122 HE2 :: 2.122 HE3 :: 2.122 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) N Shift Assignments>> N :: 128.512 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.D74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.23 C 0.12 K 0.11 F 0.07 Y 0.05 D 0.05 G 0.03 C Shift Assignments>> C :: 176.210 CA :: 56.971 CB :: 43.158 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 :: 8.610 HA :: 4.668 HB2 :: 2.550 HB3 :: 2.955 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 :: 131.813 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.18 K 0.14 M 0.06 A 0.04 R 0.02 P 0.01 C Shift Assignments>> C :: 174.882 CA :: 51.932 CB :: 23.883 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.794 HA :: 4.911 HB1 :: 1.887 HB2 :: 1.887 HB3 :: 1.887 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 115.198 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.37 C 0.33 L 0.21 G 0.04 K 0.03 HN Overlap>> 1.F116 1.F116 C Shift Assignments>> C :: 173.941 CA :: 56.426 CB :: 42.893 CG :: 28.549 CD1 :: 26.258 CD2 :: 26.444 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 :: 7.823 HA :: 4.946 HB2 :: 1.778 HB3 :: 1.974 HG :: 1.366 HD11 :: 0.873 HD12 :: 0.873 HD13 :: 0.873 HD21 :: 1.084 HD22 :: 1.084 HD23 :: 1.084 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 :: 123.401 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F77 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.38 C 0.29 Y 0.26 G 0.05 C Shift Assignments>> C :: 173.280 CA :: 57.789 CB :: 42.839 CD1 :: 131.132 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 :: 8.470 HA :: 4.610 HB2 :: 1.660(S) HB3 :: 2.527 HD1 :: 7.252 HE1 :: 7.359 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 :: 123.000 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.I78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.41 A 0.01 HN Overlap>> 1.Q61 1.Q61 C Shift Assignments>> C :: 174.657 CA :: 58.564 CB :: 40.768 CG1 :: 27.221 CG2 :: 17.924 CD1 :: 13.674 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 :: 7.801 HA :: 4.608 HB :: 1.705 HG12 :: 1.001 HG13 :: 1.215 HG21 :: 0.883 HG22 :: 0.883 HG23 :: 0.883 HD11 :: 0.668 HD12 :: 0.668 HD13 :: 0.668 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 :: 118.390 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 R 0.2 D 0.14 C 0.11 G 0.09 K 0.05 F 0.03 Y 0.02 N 0.01 C Shift Assignments>> C :: 175.888 CA :: 53.517 CB :: 43.334 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 :: 8.627 HA :: 4.630 HB2 :: 2.670 HB3 :: 2.990 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 :: 127.276 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 178.192 CA :: 65.081 CB :: 31.906 CG :: 28.148 CD :: 50.861 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 :: 4.366 HB2 :: 2.173 HB3 :: 2.403 HG2 :: 2.088 HG3 :: 2.088 HD2 :: 3.825 HD3 :: 3.998 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.D81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.18 Y 0.17 D 0.15 C 0.15 L 0.13 K 0.1 N 0.04 I 0.02 R 0.01 C Shift Assignments>> C :: 177.894 CA :: 56.439 CB :: 40.500 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 :: 9.026 HA :: 4.701 HB2 :: 2.792 HB3 :: 2.830 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 :: 118.071 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 176.522 CA :: 60.424 CB :: 31.441 CG1 :: 21.643 CG2 :: 20.580 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 :: 7.996 HA :: 4.805 HB :: 2.546 HG11 :: 1.049 HG12 :: 1.049 HG13 :: 1.049 HG21 :: 1.147 HG22 :: 1.147 HG23 :: 1.147 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 :: 111.350 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 G 0.09 K 0.07 L 0.01 C Shift Assignments>> C :: 177.255 CA :: 57.909 CB :: 30.245 CG :: 27.161 CD :: 43.517 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 :: 7.531 HA :: 4.230 HB2 :: 1.988 HB3 :: 2.025 HG2 :: 1.806 HG3 :: 1.806 HD2 :: 3.359 HD3 :: 3.359 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 :: 124.309 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.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 C Shift Assignments>> CA :: 45.933 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.380 HA3 :: 4.094 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.C85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.15 I 0.14 C 0.14 E 0.12 K 0.1 Q 0.09 H 0.08 R 0.08 V 0.02 M 0.01 C Shift Assignments>> CA :: 59.529 CB :: 29.067 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> HA :: 4.802 HB2 :: 3.078 HB3 :: 3.295 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.G86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.8 C 0.13 L 0.05 C Shift Assignments>> C :: 175.283 CA :: 46.465 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.173 HA3 :: 4.283 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.V87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 177.425 CA :: 66.447 CB :: 31.682 CG1 :: 23.237 CG2 :: 22.440 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 :: 8.619 HA :: 3.497 HB :: 2.105 HG11 :: 1.027 HG12 :: 1.027 HG13 :: 1.027 HG21 :: 0.830 HG22 :: 0.830 HG23 :: 0.830 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 :: 120.997 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.42 C 0.26 P 0.15 A 0.07 N 0.03 L 0.01 D 0.01 C Shift Assignments>> C :: 175.052 CA :: 47.940 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.248 HA2 :: 3.537 HA3 :: 3.613 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.000 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.38 G 0.14 K 0.05 HN Overlap>> 1.W20 1.W20 C Shift Assignments>> C :: 177.608 CA :: 60.424 CB :: 29.757 CG :: 28.265 CD :: 43.508 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 :: 8.250 HA :: 4.118 HB2 :: 2.082 HB3 :: 2.082 HG2 :: 1.784 HG3 :: 1.852 HD2 :: 3.356 HD3 :: 3.356 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 :: 121.065 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.V90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 HN Overlap>> 1.S32 1.S32 C Shift Assignments>> C :: 179.692 CA :: 66.533 CB :: 31.736 CG1 :: 22.971 CG2 :: 21.643 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 :: 7.853 HA :: 3.944 HB :: 2.270 HG11 :: 1.215 HG12 :: 1.215 HG13 :: 1.215 HG21 :: 1.063 HG22 :: 1.063 HG23 :: 1.063 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 :: 117.956 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 L 0.31 R 0.19 K 0.01 C Shift Assignments>> C :: 178.441 CA :: 58.856 CB :: 41.727 CG :: 27.752 CD1 :: 22.971 CD2 :: 26.127 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 :: 7.921 HA :: 4.144 HB2 :: 1.785 HB3 :: 2.122 HG :: 1.661 HD11 :: 0.918 HD12 :: 0.918 HD13 :: 0.918 HD21 :: 0.748 HD22 :: 0.748 HD23 :: 0.748 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 :: 121.226 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 177.548 CA :: 67.595 CB :: 31.782 CG1 :: 24.635 CG2 :: 21.643 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 :: 8.540 HA :: 3.722 HB :: 2.397 HG11 :: 1.378 HG12 :: 1.378 HG13 :: 1.378 HG21 :: 1.089 HG22 :: 1.089 HG23 :: 1.089 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 :: 120.263 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.42 C 0.33 E 0.21 K 0.01 C Shift Assignments>> C :: 179.643 CA :: 60.158 CB :: 29.137 CG :: 37.580 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 :: 8.865 HA :: 3.937 HB2 :: 2.120 HB3 :: 2.272 HG2 :: 2.335 HG3 :: 2.657 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 :: 118.928 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.H94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.43 C 0.39 H 0.17 C Shift Assignments>> C :: 178.842 CA :: 59.958 CB :: 31.384 CD2 :: 115.083 CE1 :: 137.003 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 :: 8.114 HA :: 4.357 HB2 :: 3.053 HB3 :: 3.217 HD2 :: 5.544 HE1 :: 7.516 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 :: 120.883 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.A95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.23 C 0.05 I 0.05 V 0.04 T 0.01 L 0.01 C Shift Assignments>> C :: 179.471 CA :: 56.174 CB :: 19.252 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.425 HA :: 3.757 HB1 :: 1.756 HB2 :: 1.756 HB3 :: 1.756 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.788 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.3 R 0.05 G 0.02 C Shift Assignments>> C :: 179.234 CA :: 56.716 CB :: 42.369 CG :: 26.424 CD1 :: 25.162 CD2 :: 23.768 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 :: 8.645 HA :: 4.146 HB2 :: 1.283 HB3 :: 1.687 HG :: 1.508 HD11 :: 0.328 HD12 :: 0.328 HD13 :: 0.328 HD21 :: 0.313 HD22 :: 0.313 HD23 :: 0.313 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 :: 117.727 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.022 CA :: 61.080 CB :: 63.031 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.588 HA :: 4.226 HB2 :: 3.999 HB3 :: 3.999 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 :: 114.376 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.M98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.45 A 0.07 I 0.01 C Shift Assignments>> C :: 175.642 CA :: 56.174 CB :: 34.685 CG :: 31.736 CE :: 16.559 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 :: 7.254 HA :: 4.521 HB2 :: 1.997 HB3 :: 2.128 HG2 :: 2.249 HG3 :: 2.409 HE1 :: 1.451 HE2 :: 1.451 HE3 :: 1.451 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) N Shift Assignments>> N :: 119.785 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.07 C 0.03 L 0.01 C Shift Assignments>> C :: 172.368 CA :: 50.054 CB :: 20.049 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.156 HA :: 4.892 HB1 :: 1.421 HB2 :: 1.421 HB3 :: 1.421 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.177 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.11 C Shift Assignments>> C :: 178.105 CA :: 64.408 CB :: 32.533 CG :: 27.498 CD :: 49.929 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 :: 4.506 HB2 :: 2.114 HB3 :: 2.507 HG2 :: 2.157 HG3 :: 2.130 HD2 :: 3.526 HD3 :: 3.853 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.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 E 0.32 K 0.09 I 0.04 Q 0.01 M 0.01 C Shift Assignments>> C :: 175.088 CA :: 54.580 CB :: 28.549 CG :: 36.882 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 :: 8.308 HA :: 4.837 HB2 :: 1.941 HB3 :: 2.290 HG2 :: 2.288 HG3 :: 2.351 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 :: 117.905 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.5 C 0.31 R 0.1 L 0.07 C Shift Assignments>> C :: 176.422 CA :: 55.860 CB :: 45.283 CG :: 26.960 CD1 :: 25.362 CD2 :: 28.283 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 :: 6.848 HA :: 4.994 HB2 :: 1.660 HB3 :: 2.111 HG :: 1.749 HD11 :: 1.146 HD12 :: 1.146 HD13 :: 1.146 HD21 :: 1.033 HD22 :: 1.033 HD23 :: 1.033 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 :: 121.157 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.7 C 0.29 C Shift Assignments>> C :: 174.296 CA :: 59.892 CB :: 72.209 CG2 :: 22.015 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 :: 8.902 HA :: 5.488 HB :: 4.993 HG21 :: 1.537 HG22 :: 1.537 HG23 :: 1.537 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 :: 116.086 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T104 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.68 C 0.3 C Shift Assignments>> C :: 170.076 CA :: 62.814 CB :: 69.189 CG2 :: 17.290 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 :: 8.596 HA :: 3.877 HB :: 3.994 HG21 :: -0.099(S) HG22 :: -0.099(S) HG23 :: -0.099(S) 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 :: 111.995 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N105 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.31 L 0.21 C 0.13 N 0.11 K 0.07 R 0.06 F 0.03 G 0.02 Y 0.02 C Shift Assignments>> C :: 174.176 CA :: 51.500 CB :: 42.096 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 :: 8.483 HA :: 6.200(S) HB2 :: 2.775 HB3 :: 3.166 HD21 :: 8.250 HD22 :: 7.406 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) N Shift Assignments>> N :: 121.187 ND2 :: 115.560 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 V 0.23 C Shift Assignments>> C :: 173.443 CA :: 59.445 CB :: 35.986 CG1 :: 22.440 CG2 :: 22.971 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 :: 8.855 HA :: 4.880 HB :: 2.041 HG11 :: 1.032 HG12 :: 1.032 HG13 :: 1.032 HG21 :: 1.288 HG22 :: 1.288 HG23 :: 1.288 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 :: 117.635 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.22 F 0.2 C 0.19 D 0.14 N 0.07 L 0.07 I 0.04 E 0.01 K 0.01 C Shift Assignments>> C :: 175.859 CA :: 56.372 CB :: 39.466 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 :: 9.042 HA :: 5.034 HB2 :: 2.436 HB3 :: 3.280 HD21 :: 8.861 HD22 :: 7.025 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) N Shift Assignments>> N :: 125.398 ND2 :: 112.780 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.34 I 0.11 M 0.09 K 0.01 C Shift Assignments>> C :: 176.571 CA :: 59.095 CB :: 31.582 CG :: 36.889 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 :: 8.826 HA :: 3.780 HB2 :: 1.822 HB3 :: 2.090 HG2 :: 2.215 HG3 :: 2.335 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 :: 127.326 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Q109 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> E 0.36 C 0.34 K 0.1 M 0.07 Q 0.05 I 0.04 C Shift Assignments>> C :: 175.495 CA :: 56.372 CB :: 29.877 CG :: 36.252 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 :: 8.228 HA :: 4.103 HB2 :: 0.491(S) HB3 :: 1.732 HG2 :: 2.269 HG3 :: 2.462 HE21 :: 7.908 HE22 :: 7.214 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) N Shift Assignments>> N :: 111.281 NE2 :: 111.848 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 C 0.27 D 0.04 Y 0.03 M 0.02 F 0.01 E 0.01 C Shift Assignments>> C :: 174.113 CA :: 50.566 CB :: 37.247 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 :: 7.579 HA :: 5.143 HB2 :: 2.381 HB3 :: 3.729 HD21 :: 6.659 HD22 :: 6.735 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) N Shift Assignments>> N :: 118.265 ND2 :: 110.658 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.32 I 0.24 K 0.03 M 0.03 Q 0.01 C Shift Assignments>> C :: 179.868 CA :: 60.129 CB :: 30.143 CG :: 36.518 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 :: 7.912 HA :: 4.029 HB2 :: 2.259 HB3 :: 2.259 HG2 :: 2.426 HG3 :: 2.515 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 :: 123.287 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Q112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.23 K 0.16 Q 0.15 I 0.09 M 0.02 R 0.01 C Shift Assignments>> C :: 178.845 CA :: 59.361 CB :: 29.080 CG :: 34.926 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 :: 9.353 HA :: 4.244 HB2 :: 2.280 HB3 :: 2.280 HG2 :: 2.522 HG3 :: 2.756 HE21 :: 7.944 HE22 :: 6.934 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) N Shift Assignments>> N :: 118.940 NE2 :: 112.860 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.A113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.42 A 0.4 C 0.06 L 0.05 V 0.02 T 0.01 C Shift Assignments>> CA :: 54.846 CB :: 20.155 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.512 HA :: 4.204 HB1 :: 1.528 HB2 :: 1.528 HB3 :: 1.528 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.918 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 178.474 CA :: 68.392 CB :: 32.268 CG1 :: 24.565 CG2 :: 21.643 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 :: 8.472 HA :: 3.556 HB :: 2.193 HG11 :: 1.187 HG12 :: 1.187 HG13 :: 1.187 HG21 :: 1.032 HG22 :: 1.032 HG23 :: 1.032 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 :: 118.686 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 C 0.23 L 0.03 P 0.02 A 0.02 C Shift Assignments>> C :: 176.668 CA :: 47.408 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.141 HA2 :: 3.957 HA3 :: 4.097 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.537 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 F 0.38 C 0.21 HN Overlap>> 1.L76 1.L76 C Shift Assignments>> C :: 176.668 CA :: 61.220 CB :: 39.150 CD1 :: 132.643 CE1 :: 131.209 CZ :: 128.137 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 :: 7.852 HA :: 4.407 HB2 :: 3.010 HB3 :: 3.323 HD1 :: 6.720 HE1 :: 7.084 HZ :: 6.802 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 :: 123.407 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Y117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 C 0.4 C Shift Assignments>> C :: 179.454 CA :: 61.752 CB :: 37.149 CD1 :: 132.363 CE1 :: 117.900 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 :: 8.714 HA :: 4.096 HB2 :: 2.660 HB3 :: 2.660 HD1 :: 6.609 HE1 :: 6.559 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 :: 117.405 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.K118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.32 R 0.26 M 0.01 G 0.01 HN Overlap>> 1.R44 1.R44 C Shift Assignments>> C :: 180.333 CA :: 60.158 CB :: 32.599 CG :: 25.893 CD :: 30.072 CE :: 42.096 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 :: 8.480 HA :: 4.690 HB2 :: 2.093 HB3 :: 2.093 HG2 :: 1.562 HG3 :: 1.858 HD2 :: 1.845 HE2 :: 2.951 HE3 :: 3.118 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 :: 119.309 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 C 0.36 R 0.23 M 0.01 G 0.01 C Shift Assignments>> C :: 178.914 CA :: 59.295 CB :: 32.465 CG :: 25.362 CD :: 29.611 CE :: 42.361 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 :: 7.973 HA :: 4.238 HB2 :: 2.130 HB3 :: 2.130 HG2 :: 1.590 HG3 :: 1.668 HD2 :: 1.850 HE2 :: 3.121 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 :: 121.028 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.23 C Shift Assignments>> C :: 175.569 CA :: 62.590 CB :: 31.736 CG1 :: 20.896 CG2 :: 21.874 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 :: 7.835 HA :: 4.356 HB :: 2.431 HG11 :: 0.926 HG12 :: 0.926 HG13 :: 0.926 HG21 :: 0.901 HG22 :: 0.901 HG23 :: 0.901 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 :: 112.751 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> C :: 174.396 CA :: 46.080 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.444 HA2 :: 3.719 HA3 :: 4.463 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.909 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.38 F 0.36 C 0.25 HN Overlap>> 1.R44 1.R44 C Shift Assignments>> C :: 175.375 CA :: 58.421 CB :: 40.768 CD1 :: 132.783 CE1 :: 130.836 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 :: 8.604 HA :: 5.075 HB2 :: 2.827 HB3 :: 2.964 HD1 :: 7.436 HE1 :: 7.156 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 :: 119.216 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.28 K 0.24 G 0.02 M 0.01 C Shift Assignments>> C :: 175.422 CA :: 53.981 CB :: 36.252 CG :: 25.096 CD :: 29.611 CE :: 42.361 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 :: 9.287 HA :: 4.943 HB2 :: 1.919 HB3 :: 1.919 HG2 :: 1.530 HG3 :: 1.450 HD2 :: 1.758 HE2 :: 3.022 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 :: 120.156 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.79 C 0.2 C Shift Assignments>> C :: 177.988 CA :: 63.194 CB :: 32.533 CG1 :: 22.539 CG2 :: 22.174 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 :: 8.858 HA :: 4.595 HB :: 2.211 HG11 :: 1.267 HG12 :: 1.267 HG13 :: 1.267 HG21 :: 1.168 HG22 :: 1.168 HG23 :: 1.168 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 :: 123.022 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.974 CA :: 61.752 CB :: 69.720 CG2 :: 22.500 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 :: 9.782 HA :: 4.688 HB :: 4.526 HG21 :: 1.273 HG22 :: 1.273 HG23 :: 1.273 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 :: 119.765 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 170.510 CA :: 45.814 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.923 HA2 :: 4.276 HA3 :: 4.378 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.826 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.21 R 0.19 G 0.1 C Shift Assignments>> C :: 174.909 CA :: 55.176 CB :: 34.127 CG :: 27.852 CD :: 43.424 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 :: 8.395 HA :: 5.425 HB2 :: 1.714 HB3 :: 1.829 HG2 :: 1.467 HG3 :: 1.514 HD2 :: 3.047 HD3 :: 3.222 HE :: 8.639 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 :: 118.840 NE :: 115.906 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.S128 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 :: 174.400 CA :: 56.030 CB :: 65.736 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.376 HA :: 5.011 HB2 :: 3.995 HB3 :: 4.092 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 :: 119.336 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 I 0.12 K 0.06 M 0.05 Q 0.02 C Shift Assignments>> C :: 175.345 CA :: 58.299 CB :: 30.063 CG :: 36.518 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 :: 9.165 HA :: 4.237 HB2 :: 2.046 HB3 :: 2.299 HG2 :: 2.438 HG3 :: 2.542 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 :: 123.192 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 A 0.06 V 0.02 I 0.02 C Shift Assignments>> C :: 175.619 CA :: 57.738 CB :: 35.455 CG1 :: 17.659 CG2 :: 21.643 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 :: 7.309 HA :: 5.041 HB :: 1.958 HG11 :: 0.992 HG12 :: 0.992 HG13 :: 0.992 HG21 :: 0.795 HG22 :: 0.795 HG23 :: 0.795 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 :: 105.927 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.D131 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.31 N 0.3 C 0.12 L 0.1 F 0.06 Y 0.05 K 0.02 C Shift Assignments>> C :: 178.772 CA :: 52.721 CB :: 40.236 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 :: 8.832 HA :: 4.852 HB2 :: 3.741(S) HB3 :: 3.842(S) 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 :: 122.241 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.18 C 0.15 K 0.13 L 0.12 D 0.09 I 0.04 R 0.02 N 0.01 C Shift Assignments>> C :: 177.330 CA :: 57.502 CB :: 40.768 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 :: 8.606 HA :: 4.570 HB2 :: 2.822 HB3 :: 2.915 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 :: 115.704 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.28 R 0.12 A 0.02 K 0.01 HN Overlap>> 1.D29 1.D29 C Shift Assignments>> C :: 177.608 CA :: 54.380 CB :: 41.664 CG :: 28.018 CD1 :: 25.707 CD2 :: 23.502 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 :: 8.345 HA :: 4.782 HB2 :: 1.962 HB3 :: 2.348 HG :: 1.806 HD11 :: 1.245 HD12 :: 1.245 HD13 :: 1.245 HD21 :: 1.064 HD22 :: 1.064 HD23 :: 1.064 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 :: 119.805 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 174.616 CA :: 45.785 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.360 HA2 :: 3.659 HA3 :: 4.308 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.987 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.27 K 0.26 G 0.03 C Shift Assignments>> C :: 176.818 CA :: 53.783 CB :: 30.674 CG :: 24.987 CD :: 28.018 CE :: 42.753 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 :: 8.898 HA :: 4.565 HB2 :: 1.712 HB3 :: 2.514 HG2 :: 1.043 HG3 :: 1.076 HD2 :: 1.285 HD3 :: 1.501 HE2 :: 2.890 HE3 :: 2.890 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 :: 123.721 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.P136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.54 C 0.44 C Shift Assignments>> C :: 173.506 CA :: 63.877 CB :: 27.841 CG :: 27.752 CD :: 50.064 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 :: 4.833 HB2 :: 2.103 HB3 :: 2.400 HG2 :: 1.555 HG3 :: 1.815 HD2 :: 3.390 HD3 :: 3.718 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.Y137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 Y 0.45 C Shift Assignments>> C :: 172.281 CA :: 54.830 CB :: 40.174 CD1 :: 134.355 CE1 :: 119.236 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 :: 8.640 HA :: 5.211 HB2 :: 3.131 HB3 :: 3.131 HD1 :: 7.540 HE1 :: 7.214 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 :: 125.687 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.P138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.707 CA :: 63.877 CB :: 33.330 CG :: 28.018 CD :: 50.861 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 :: 4.234 HB2 :: 1.900 HB3 :: 2.410 HG2 :: 2.091 HD2 :: 3.738 HD3 :: 3.799 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.L139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.45 L 0.29 C 0.22 A 0.01 C Shift Assignments>> C :: 176.205 CA :: 53.268 CB :: 46.297 CG :: 26.351 CD1 :: 24.033 CD2 :: 24.033 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 :: 8.733 HA :: 5.218 HB2 :: 1.388 HB3 :: 1.828 HG :: 1.101 HD11 :: 1.016 HD12 :: 1.016 HD13 :: 1.016 HD21 :: 1.016 HD22 :: 1.016 HD23 :: 1.016 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 :: 122.620 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 C 0.2 A 0.18 R 0.14 G 0.08 C Shift Assignments>> C :: 176.228 CA :: 53.252 CB :: 43.158 CG :: 27.487 CD1 :: 26.424 CD2 :: 21.908 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 :: 9.395 HA :: 5.108 HB2 :: 1.487 HB3 :: 1.909 HG :: 1.647 HD11 :: 1.102 HD12 :: 1.102 HD13 :: 1.102 HD21 :: 1.097 HD22 :: 1.097 HD23 :: 1.097 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 :: 118.606 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.23 L 0.13 C 0.11 F 0.06 Y 0.05 K 0.04 C Shift Assignments>> C :: 174.143 CA :: 52.957 CB :: 40.612 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 :: 8.718 HA :: 5.451 HB2 :: 2.524 HB3 :: 3.055 HD21 :: 7.187 HD22 :: 6.945 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) N Shift Assignments>> N :: 121.967 ND2 :: 106.476 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.L142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 C 0.2 L 0.16 R 0.01 C Shift Assignments>> C :: 177.222 CA :: 53.517 CB :: 45.549 CG :: 27.021 CD1 :: 25.627 CD2 :: 26.955 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 :: 9.259 HA :: 5.837 HB2 :: 1.436 HB3 :: 1.701 HG :: 1.610 HD11 :: 0.780 HD12 :: 0.780 HD13 :: 0.780 HD21 :: 0.378 HD22 :: 0.378 HD23 :: 0.378 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 :: 122.744 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.19 A 0.11 K 0.09 M 0.07 R 0.01 P 0.01 C Shift Assignments>> C :: 176.522 CA :: 51.392 CB :: 23.452 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.331 HA :: 5.345 HB1 :: 1.548 HB2 :: 1.548 HB3 :: 1.548 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.923 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Y144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 C Shift Assignments>> C :: 175.083 CA :: 60.641 CB :: 39.174 CD1 :: 132.957 CE1 :: 118.467 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 :: 9.025 HA :: 3.575 HB2 :: 2.000 HB3 :: 2.692 HD1 :: 6.306 HE1 :: 6.859 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 :: 125.042 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.29 C Shift Assignments>> C :: 175.338 CA :: 62.153 CB :: 34.127 CG1 :: 20.315 CG2 :: 21.377 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 :: 7.630 HA :: 4.245 HB :: 2.069 HG11 :: 0.913 HG12 :: 0.913 HG13 :: 0.913 HG21 :: 0.950 HG22 :: 0.950 HG23 :: 0.950 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 :: 124.988 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 172.346 CA :: 45.283 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.553 HA2 :: 3.710 HA3 :: 4.104 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.125 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 M 0.3 L 0.07 C 0.06 V 0.01 C Shift Assignments>> C :: 182.645 CA :: 53.783 CB :: 20.500 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.957 HA :: 4.223 HB1 :: 1.420 HB2 :: 1.420 HB3 :: 1.420 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.524 Ave N Shift Values>> N :: 123.23(3.7) ########################################################################### Overall Results: #Consistent: 136 #Clerical: 0 #Suspicious: 10 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 147 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 145 #Suspicious: 2 C Shift Results: #Consistent: 621 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent:1000 #Duplicate: 0 #Unknown: 0 #Suspicious: 13 #Anomalous: 0 N Shift Results: #Consistent: 146 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R6 HE = 9.131(S), Expected = 7.32, Std = 0.5200, ChiSquare = 4.9640e-04 1.R7 HD2 = 2.352(S), Expected = 3.13, Std = 0.2300, ChiSquare = 7.1801e-04 1.W20 SRO Rule Break>> HA > HB3 : 0.996420047732697 1.V24 HG21 = -0.383(S), Expected = 0.83, Std = 0.2900, ChiSquare = 2.8799e-05 1.V24 HG22 = -0.383(S), Expected = 0.83, Std = 0.2900, ChiSquare = 2.8799e-05 1.V24 HG23 = -0.383(S), Expected = 0.83, Std = 0.2900, ChiSquare = 2.8799e-05 1.F30 CE1 = 133.369(A), Expected = 130.48, Std = 1.2900, ChiSquare = 2.5121e-02 1.E38 SRO Rule Break>> CD > C : 0.990654205607477 1.F77 HB2 = 1.660(S), Expected = 2.99, Std = 0.3700, ChiSquare = 3.2490e-04 1.T104 HG21 = -0.099(S), Expected = 1.16, Std = 0.2800, ChiSquare = 6.9104e-06 1.T104 HG22 = -0.099(S), Expected = 1.16, Std = 0.2800, ChiSquare = 6.9104e-06 1.T104 HG23 = -0.099(S), Expected = 1.16, Std = 0.2800, ChiSquare = 6.9104e-06 1.N105 HA = 6.200(S), Expected = 4.70, Std = 0.3900, ChiSquare = 1.1999e-04 1.Q109 HB2 = 0.491(S), Expected = 2.05, Std = 0.2800, ChiSquare = 2.5789e-08 1.D131 HB2 = 3.741(S), Expected = 2.74, Std = 0.2900, ChiSquare = 5.5702e-04 1.D131 HB3 = 3.842(S), Expected = 2.70, Std = 0.2900, ChiSquare = 8.2187e-05