Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.N1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.43 N 0.38 C 0.17 C Shift Assignments>> C :: 175.511 CA :: 53.614 CB :: 40.529 CG :: 176.954 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>> HA :: 4.073 HB2 :: 2.833 HB3 :: 2.792 HD21 :: 7.746 HD22 :: 7.008 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>> ND2 :: 113.096 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.865 CA :: 58.680 CB :: 63.805 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.469 HB2 :: 3.917 HB3 :: 3.917 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 173.735 CA :: 45.132 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.513 HA2 :: 3.972 HA3 :: 3.972 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.526 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.7 C 0.2 R 0.04 A 0.03 C Shift Assignments>> C :: 175.201 CA :: 53.002 CB :: 41.772 CG :: 27.110 CD1 :: 25.451 CD2 :: 23.467 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 :: 8.145 HA :: 4.599 HB2 :: 1.647 HB3 :: 1.519 HG :: 1.698 HD11 :: 0.968 HD12 :: 0.968 HD13 :: 0.968 HD21 :: 0.931 HD22 :: 0.931 HD23 :: 0.931 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 :: 122.423 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.487 CA :: 62.771 CB :: 32.488 CG :: 27.576 CD :: 50.365 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 :: 4.551 HB2 :: 2.233 HB3 :: 1.819 HG2 :: 1.947 HG3 :: 1.947 HD2 :: 3.869 HD3 :: 3.567 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.T6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.231 CA :: 61.727 CB :: 69.213 CG2 :: 21.640 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 :: 8.447 HA :: 4.445 HB :: 4.443 HG21 :: 1.196 HG22 :: 1.196 HG23 :: 1.196 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 :: 111.916 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.56 C 0.42 A 0.01 C Shift Assignments>> C :: 175.848 CA :: 58.599 CB :: 71.971 CG2 :: 22.261 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.303 HA :: 5.232 HB :: 4.497 HG21 :: 1.146 HG22 :: 1.146 HG23 :: 1.146 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 :: 110.288 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.42 R 0.03 A 0.01 C Shift Assignments>> C :: 177.964 CA :: 57.613 CB :: 41.058 CG :: 26.937 CD1 :: 25.301 CD2 :: 22.004 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 :: 9.065 HA :: 3.829 HB2 :: 2.151 HB3 :: 1.014 HG :: 1.419 HD11 :: 0.843 HD12 :: 0.843 HD13 :: 0.843 HD21 :: 0.488 HD22 :: 0.488 HD23 :: 0.488 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 :: 122.441 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 C 0.22 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 176.615 CA :: 47.314 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.753 HA2 :: 3.969 HA3 :: 3.769 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.356 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.35 C 0.34 R 0.26 G 0.01 M 0.01 C Shift Assignments>> C :: 179.292 CA :: 58.108 CB :: 32.346 CG :: 25.221 CD :: 28.403 CE :: 42.381 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 :: 7.341 HA :: 4.241 HB2 :: 1.819 HB3 :: 1.819 HG2 :: 1.541 HG3 :: 1.445 HD2 :: 1.706 HD3 :: 1.706 HE2 :: 2.984 HE3 :: 2.984 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 :: 120.741 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 L 0.29 R 0.23 K 0.02 C Shift Assignments>> C :: 177.253 CA :: 57.978 CB :: 41.760 CG :: 26.870 CD1 :: 27.731 CD2 :: 22.814 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 :: 8.033 HA :: 4.059 HB2 :: 1.751 HB3 :: 1.428 HG :: 1.620 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 HD21 :: 0.914 HD22 :: 0.914 HD23 :: 0.914 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 :: 121.501 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.47 C 0.18 R 0.15 L 0.1 F 0.03 Y 0.02 C Shift Assignments>> C :: 176.536 CA :: 58.740 CB :: 44.783 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 :: 9.025 HA :: 4.045 HB2 :: 2.707 HB3 :: 2.454 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 :: 119.776 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.15 K 0.06 M 0.05 Q 0.04 C Shift Assignments>> C :: 178.916 CA :: 59.511 CB :: 30.131 CG :: 36.002 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 :: 7.253 HA :: 3.869 HB2 :: 2.167 HB3 :: 2.091 HG2 :: 2.396 HG3 :: 2.169 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 :: 116.304 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.36 K 0.13 G 0.06 L 0.01 C Shift Assignments>> C :: 177.609 CA :: 58.607 CB :: 30.304 CG :: 26.231 CD :: 43.224 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 :: 7.234 HA :: 3.920 HB2 :: 1.863 HB3 :: 1.627 HG2 :: 1.340 HG3 :: 1.218 HD2 :: 3.146 HD3 :: 3.015 HE :: 7.417 HH21 :: 6.742 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 :: 118.267 NE :: 83.805 NH2 :: 71.802 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.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 L 0.36 R 0.2 G 0.01 K 0.01 C Shift Assignments>> C :: 179.204 CA :: 58.248 CB :: 42.076 CG :: 27.094 CD1 :: 27.245 CD2 :: 22.776 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 :: 8.734 HA :: 3.809 HB2 :: 1.925 HB3 :: 1.450 HG :: 1.807 HD11 :: 0.938 HD12 :: 0.938 HD13 :: 0.938 HD21 :: 0.911 HD22 :: 0.911 HD23 :: 0.911 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 :: 117.856 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.5 R 0.28 G 0.12 K 0.08 C Shift Assignments>> C :: 179.432 CA :: 60.779 CB :: 29.824 CG :: 29.796 CD :: 43.166 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 :: 8.280 HA :: 3.863 HB2 :: 1.932 HB3 :: 1.739 HG2 :: 1.411 HG3 :: 1.411 HD2 :: 3.299 HD3 :: 2.849 HE :: 9.533(S) HH11 :: 6.587 HH21 :: 6.229 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 :: 115.954 NE :: 91.207 NH1 :: 71.535 NH2 :: 70.2 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.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 N 0.32 D 0.16 C Shift Assignments>> C :: 177.657 CA :: 56.297 CB :: 38.540 CG :: 176.045 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 :: 7.433 HA :: 4.458 HB2 :: 2.965 HB3 :: 2.864 HD21 :: 7.466 HD22 :: 7.056 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 :: 118.514 ND2 :: 112.729 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Y18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 Y 0.42 H 0.01 C Shift Assignments>> C :: 177.806 CA :: 58.651 CB :: 36.527 CD1 :: 131.269 CE1 :: 118.031 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 :: 8.945 HA :: 4.184 HB2 :: 3.406 HB3 :: 3.288 HD1 :: 7.015 HD2 :: 7.015 HE1 :: 6.868 HE2 :: 6.868 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 :: 121.714 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L19 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.49 L 0.42 A 0.03 R 0.02 G 0.01 C Shift Assignments>> C :: 179.153 CA :: 57.822 CB :: 41.929 CG :: 25.527 CD1 :: 25.388 CD2 :: 21.213 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 :: 8.293 HA :: 3.410 HB2 :: 1.609 HB3 :: 1.049 HG :: 0.795 HD11 :: 0.595 HD12 :: 0.595 HD13 :: 0.595 HD21 :: -1.144(S) HD22 :: -1.144(S) HD23 :: -1.144(S) 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 :: 119.284 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.19 M 0.02 G 0.01 C Shift Assignments>> C :: 177.980 CA :: 59.104 CB :: 32.348 CG :: 24.995 CD :: 29.276 CE :: 42.325 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 :: 7.322 HA :: 3.893 HB2 :: 1.949 HB3 :: 1.910 HG2 :: 1.551 HG3 :: 1.450 HD2 :: 1.689 HD3 :: 1.689 HE2 :: 2.972 HE3 :: 2.972 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 :: 117.005 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K21 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 0.02 G 0.01 C Shift Assignments>> C :: 178.971 CA :: 57.418 CB :: 32.675 CG :: 24.641 CD :: 28.494 CE :: 42.198 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 :: 7.435 HA :: 4.080 HB2 :: 1.313 HB3 :: 1.313 HG2 :: 1.169 HG3 :: 1.169 HD2 :: 1.285 HD3 :: 1.285 HE2 :: 2.843 HE3 :: 2.843 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 115.946 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 173.610 CA :: 45.088 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.290 HA2 :: 3.897 HA3 :: 4.181 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.432 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 T 0.48 C Shift Assignments>> C :: 174.444 CA :: 59.766 CB :: 72.471 CG2 :: 22.949 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.148 HA :: 4.838 HB :: 4.328 HG1 :: 3.620 HG21 :: 0.241 HG22 :: 0.241 HG23 :: 0.241 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 :: 107.608 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 C 0.36 R 0.22 M 0.02 G 0.01 C Shift Assignments>> C :: 177.632 CA :: 57.393 CB :: 32.806 CG :: 24.918 CD :: 28.859 CE :: 42.450 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 :: 8.414 HA :: 4.355 HB2 :: 1.885 HB3 :: 1.849 HG2 :: 1.571 HG3 :: 1.517 HD2 :: 1.709 HD3 :: 1.709 HE2 :: 3.029 HE3 :: 3.029 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 :: 118.924 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.2 C 0.17 C Shift Assignments>> C :: 174.882 CA :: 51.540 CB :: 38.209 CG :: 177.634 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 :: 7.823 HA :: 4.992 HB2 :: 2.888 HB3 :: 2.651 HD21 :: 7.535 HD22 :: 6.831 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 :: 116.576 ND2 :: 110.263 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.886 CA :: 61.051 CB :: 62.398 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.557 HA :: 4.145 HB2 :: 3.780 HB3 :: 3.726 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 :: 118.968 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 M 0.4 C 0.02 I 0.01 C Shift Assignments>> C :: 177.779 CA :: 54.020 CB :: 18.258 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.133 HA :: 4.277 HB1 :: 1.490 HB2 :: 1.490 HB3 :: 1.490 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.334 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.54 Q 0.41 E 0.03 C Shift Assignments>> C :: 174.984 CA :: 56.272 CB :: 28.627 CG :: 32.100 CD :: 179.597 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 :: 7.113 HA :: 4.262 HB2 :: 2.090 HB3 :: 1.645 HG2 :: 2.296 HG3 :: 0.956(S) HE21 :: 7.163 HE22 :: 6.748 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 :: 112.472 NE2 :: 112.434 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.F29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 F 0.34 C 0.25 C Shift Assignments>> C :: 173.987 CA :: 59.534 CB :: 38.939 CD1 :: 131.9 CE1 :: 131.9 CZ :: 129.628 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 :: 7.361 HA :: 4.622 HB2 :: 2.992 HB3 :: 2.808 HD1 :: 7.153 HD2 :: 7.153 HE1 :: 7.212 HE2 :: 7.212 HZ :: 6.989 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.258 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 E 0.18 M 0.16 I 0.01 C Shift Assignments>> C :: 176.282 CA :: 57.063 CB :: 33.512 CG :: 36.689 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 :: 9.228 HA :: 4.479 HB2 :: 2.033 HB3 :: 2.033 HG2 :: 2.466 HG3 :: 2.284 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 :: 125.247 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K31 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.54 K 0.27 M 0.09 R 0.04 A 0.02 C Shift Assignments>> C :: 172.325 CA :: 54.881 CB :: 35.683 CG :: 23.363 CD :: 30.049 CE :: 41.443 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 :: 7.998 HA :: 5.074 HB2 :: 1.262 HB3 :: 1.099 HG2 :: 1.139 HG3 :: 0.739 HD2 :: 0.992 HD3 :: 0.880 HE2 :: 2.259(S) HE3 :: 2.088(S) 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 :: 113.709 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.26 C 0.22 C Shift Assignments>> C :: 172.898 CA :: 53.043 CB :: 35.214 CG :: 31.968 CE :: 19.540 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 :: 9.051 HA :: 5.630 HB2 :: 1.242 HB3 :: 0.859 HG2 :: 2.419 HG3 :: 2.102 HE1 :: 2.000 HE2 :: 2.000 HE3 :: 2.000 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 :: 118.635 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 174.133 CA :: 61.351 CB :: 34.651 CG1 :: 21.440 CG2 :: 20.450 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 :: 9.186 HA :: 4.700 HB :: 1.776 HG11 :: 0.756 HG12 :: 0.756 HG13 :: 0.756 HG21 :: 0.249 HG22 :: 0.249 HG23 :: 0.249 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 :: 122.441 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.32 C Shift Assignments>> C :: 174.924 CA :: 60.422 CB :: 41.255 CG1 :: 27.106 CG2 :: 17.605 CD1 :: 14.568 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 :: 9.244 HA :: 4.302 HB :: 1.898 HG12 :: 1.440 HG13 :: 1.109 HG21 :: 0.681 HG22 :: 0.681 HG23 :: 0.681 HD11 :: 0.619 HD12 :: 0.619 HD13 :: 0.619 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 :: 127.876 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 C 0.22 G 0.21 R 0.18 C Shift Assignments>> C :: 178.538 CA :: 53.047 CB :: 43.797 CG :: 27.946 CD1 :: 26.883 CD2 :: 24.821 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 :: 9.117 HA :: 5.531 HB2 :: 2.164 HB3 :: 1.682 HG :: 1.864 HD11 :: 1.138 HD12 :: 1.138 HD13 :: 1.138 HD21 :: 0.955 HD22 :: 0.955 HD23 :: 0.955 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 :: 125.572 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.72 C 0.25 A 0.01 C Shift Assignments>> C :: 174.918 CA :: 59.374 CB :: 72.100 CG2 :: 20.842 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 :: 8.634 HA :: 5.212 HB :: 4.155 HG21 :: 1.043 HG22 :: 1.043 HG23 :: 1.043 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 :: 112.840 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.35 M 0.1 I 0.07 K 0.01 C Shift Assignments>> C :: 177.333 CA :: 57.348 CB :: 31.357 CG :: 37.372 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 :: 8.580 HA :: 4.469 HB2 :: 2.019 HB3 :: 2.019 HG2 :: 2.649 HG3 :: 2.568 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 :: 118.675 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 N 0.28 E 0.09 D 0.07 Q 0.02 C Shift Assignments>> C :: 172.921 CA :: 54.686 CB :: 36.511 CG :: 178.146 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 :: 8.580 HA :: 3.768 HB2 :: 3.191 HB3 :: 2.838 HD21 :: 7.840 HD22 :: 7.150 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 :: 114.341 ND2 :: 116.070 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.32 K 0.14 L 0.13 C Shift Assignments>> C :: 177.032 CA :: 56.758 CB :: 28.099 CG :: 24.779 CD :: 28.700 CE :: 41.870 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 :: 7.891 HA :: 3.936 HB2 :: 1.933 HB3 :: 1.889 HG2 :: 1.047 HG3 :: 0.958 HD2 :: 1.533 HD3 :: 1.533 HE2 :: 2.834 HE3 :: 2.834 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 :: 107.932 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G40 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 :: 173.763 CA :: 46.628 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.998 HA2 :: 4.362 HA3 :: 3.875 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.011 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Y41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.39 C Shift Assignments>> C :: 174.452 CA :: 57.730 CB :: 40.474 CD1 :: 133.102 CE1 :: 118.199 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.679 HA :: 5.097 HB2 :: 2.959 HB3 :: 2.573 HD1 :: 6.893 HD2 :: 6.893 HE1 :: 6.600 HE2 :: 6.600 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 :: 129.822 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Y42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.55 C 0.44 C Shift Assignments>> C :: 174.448 CA :: 56.114 CB :: 41.115 CD1 :: 133.843 CE1 :: 118.059 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 :: 9.101 HA :: 4.875 HB2 :: 2.870 HB3 :: 2.691 HD1 :: 7.010 HD2 :: 7.010 HE1 :: 6.804 HE2 :: 6.804 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 :: 126.527 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 174.791 CA :: 62.821 CB :: 68.769 CG2 :: 21.210 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 :: 9.022 HA :: 4.876 HB :: 4.027 HG21 :: 0.928 HG22 :: 0.928 HG23 :: 0.928 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 :: 120.810 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.53 C 0.45 I 0.01 C Shift Assignments>> C :: 175.094 CA :: 61.457 CB :: 35.669 CG1 :: 21.429 CG2 :: 20.300 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 :: 9.233 HA :: 4.427 HB :: 1.838 HG11 :: 0.973 HG12 :: 0.973 HG13 :: 0.973 HG21 :: 0.756 HG22 :: 0.756 HG23 :: 0.756 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 :: 129.156 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 C Shift Assignments>> C :: 176.497 CA :: 59.843 CB :: 38.245 CD1 :: 133.008 CE1 :: 118.147 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 :: 9.384 HA :: 4.528 HB2 :: 3.349 HB3 :: 3.057 HD1 :: 7.289 HD2 :: 7.289 HE1 :: 6.788 HE2 :: 6.788 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 :: 128.465 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 C 0.28 R 0.16 A 0.12 G 0.01 C Shift Assignments>> C :: 177.001 CA :: 55.010 CB :: 42.094 CG :: 27.628 CD1 :: 25.942 CD2 :: 21.675 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 :: 8.524 HA :: 4.528 HB2 :: 1.698 HB3 :: 1.557 HG :: 1.502 HD11 :: 0.924 HD12 :: 0.924 HD13 :: 0.924 HD21 :: 0.924 HD22 :: 0.924 HD23 :: 0.924 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 :: 119.547 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 C 0.37 D 0.11 E 0.02 C Shift Assignments>> C :: 173.844 CA :: 54.045 CB :: 37.058 CG :: 177.423 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 :: 8.599 HA :: 4.618 HB2 :: 3.181 HB3 :: 3.046 HD21 :: 7.747 HD22 :: 6.986 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 :: 116.407 ND2 :: 111.798 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.77 C 0.2 A 0.02 C Shift Assignments>> C :: 175.201 CA :: 58.577 CB :: 70.494 CG2 :: 21.041 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.429 HA :: 4.803 HB :: 4.249 HG21 :: 1.176 HG22 :: 1.176 HG23 :: 1.176 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 :: 111.551 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.P49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 176.670 CA :: 62.384 CB :: 32.205 CG :: 27.583 CD :: 51.061 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 :: 4.462 HB2 :: 2.309 HB3 :: 1.783 HG2 :: 2.010 HG3 :: 1.909 HD2 :: 3.797 HD3 :: 3.679 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.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.31 R 0.11 G 0.01 K 0.01 C Shift Assignments>> C :: 176.758 CA :: 55.315 CB :: 41.915 CG :: 26.096 CD1 :: 27.083 CD2 :: 24.052 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 :: 9.049 HA :: 4.081 HB2 :: 1.541 HB3 :: 1.402 HG :: 1.813 HD11 :: 0.707 HD12 :: 0.707 HD13 :: 0.707 HD21 :: 0.913 HD22 :: 0.913 HD23 :: 0.913 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 :: 126.341 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.22 C 0.03 L 0.01 C Shift Assignments>> C :: 179.005 CA :: 52.851 CB :: 19.625 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.415 HA :: 4.187 HB1 :: 1.495 HB2 :: 1.495 HB3 :: 1.495 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.745 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.32 I 0.14 K 0.09 Q 0.05 M 0.04 C Shift Assignments>> C :: 178.591 CA :: 59.566 CB :: 29.774 CG :: 35.767 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 :: 8.739 HA :: 3.815 HB2 :: 2.080 HB3 :: 2.080 HG2 :: 2.387 HG3 :: 2.387 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 :: 121.424 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.19 C 0.17 Y 0.17 F 0.16 N 0.15 L 0.08 I 0.02 E 0.01 K 0.01 C Shift Assignments>> C :: 177.306 CA :: 55.398 CB :: 39.430 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 :: 8.511 HA :: 4.427 HB2 :: 2.833 HB3 :: 2.681 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 :: 114.043 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.R54 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.39 R 0.37 G 0.19 K 0.03 C Shift Assignments>> C :: 176.966 CA :: 55.915 CB :: 31.804 CG :: 26.828 CD :: 44.171 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 :: 7.800 HA :: 4.527 HB2 :: 2.186 HB3 :: 1.729 HG2 :: 1.932 HG3 :: 1.630 HD2 :: 3.433 HD3 :: 3.177 HE :: 7.162 HH21 :: 6.681 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 :: 118.147 NE :: 85.075 NH2 :: 69.950(A) 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.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.34 R 0.25 G 0.01 C Shift Assignments>> C :: 178.113 CA :: 59.887 CB :: 32.935 CG :: 26.064 CD :: 29.659 CE :: 42.056 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 :: 7.335 HA :: 3.551 HB2 :: 1.846 HB3 :: 1.846 HG2 :: 1.646 HG3 :: 1.322 HD2 :: 1.669 HD3 :: 1.669 HE2 :: 2.979 HE3 :: 2.885 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 :: 116.576 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 D 0.2 C 0.18 C Shift Assignments>> C :: 174.736 CA :: 52.265 CB :: 38.239 CG :: 177.287 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 :: 8.347 HA :: 4.886 HB2 :: 3.009 HB3 :: 2.705 HD21 :: 7.587 HD22 :: 6.911 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 :: 114.341 ND2 :: 112.835 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 175.380 CA :: 63.723 CB :: 32.650 CG1 :: 22.775 CG2 :: 20.867 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 6.985 HA :: 3.746 HB :: 2.064 HG11 :: 1.147 HG12 :: 1.147 HG13 :: 1.147 HG21 :: 0.986 HG22 :: 0.986 HG23 :: 0.986 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 :: 121.424 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 K 0.09 M 0.07 Q 0.04 I 0.04 C Shift Assignments>> C :: 176.364 CA :: 56.085 CB :: 29.861 CG :: 36.309 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 :: 8.777 HA :: 4.339 HB2 :: 1.972 HB3 :: 1.972 HG2 :: 2.363 HG3 :: 2.233 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 :: 129.489 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.25 R 0.18 A 0.08 G 0.03 C Shift Assignments>> C :: 178.976 CA :: 54.651 CB :: 42.596 CG :: 27.373 CD1 :: 26.716 CD2 :: 22.328 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 :: 8.230 HA :: 4.299 HB2 :: 1.755 HB3 :: 1.546 HG :: 1.309 HD11 :: 0.639 HD12 :: 0.639 HD13 :: 0.639 HD21 :: 0.229 HD22 :: 0.229 HD23 :: 0.229 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 :: 124.395 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.33 R 0.15 G 0.02 A 0.01 C Shift Assignments>> C :: 176.394 CA :: 56.754 CB :: 42.413 CG :: 27.932 CD1 :: 24.917 CD2 :: 22.923 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 :: 7.777 HA :: 4.135 HB2 :: 1.670 HB3 :: 1.542 HG :: 1.870 HD11 :: 0.947 HD12 :: 0.947 HD13 :: 0.947 HD21 :: 1.031 HD22 :: 1.031 HD23 :: 1.031 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 :: 119.734 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.13 C 0.09 R 0.07 F 0.01 C Shift Assignments>> C :: 171.742 CA :: 44.969 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.224 HA2 :: 4.165 HA3 :: 3.899 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.707 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.18 M 0.03 C Shift Assignments>> C :: 177.522 CA :: 56.750 CB :: 33.835 CG :: 24.991 CD :: 29.640 CE :: 41.836 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 :: 8.771 HA :: 4.150 HB2 :: 1.577 HB3 :: 1.477 HG2 :: 1.583 HG3 :: 1.457 HD2 :: 1.572 HD3 :: 1.572 HE2 :: 2.996 HE3 :: 2.996 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 :: 118.635 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.36 I 0.03 C Shift Assignments>> C :: 173.913 CA :: 59.275 CB :: 31.483 CG :: 33.510 CE :: 17.582 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 :: 9.188 HA :: 3.835 HB2 :: 2.077 HB3 :: 1.900 HG2 :: 2.432 HG3 :: 2.432 HE1 :: 1.876 HE2 :: 1.876 HE3 :: 1.876 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 :: 123.413 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.Y64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 C 0.41 C Shift Assignments>> C :: 173.918 CA :: 56.933 CB :: 40.020 CD1 :: 133.098 CE1 :: 118.080 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 :: 9.421 HA :: 4.767 HB2 :: 2.904 HB3 :: 2.300 HD1 :: 6.875 HD2 :: 6.875 HE1 :: 6.775 HE2 :: 6.775 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 :: 129.403 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.K65 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.5 R 0.47 G 0.01 C Shift Assignments>> C :: 175.000 CA :: 55.841 CB :: 40.404(S) CG :: 25.747 CD :: 30.844 CE :: 42.114 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 :: 7.289 HA :: 4.688 HB2 :: 0.943(S) HB3 :: 0.840(S) HG2 :: 0.640 HG3 :: 0.069(S) HD2 :: 1.203 HD3 :: 1.035 HE2 :: 2.566 HE3 :: 2.455 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 :: 118.804 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.T66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.79 C 0.2 C Shift Assignments>> C :: 172.120 CA :: 62.226 CB :: 71.787 CG2 :: 23.141 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 :: 8.727 HA :: 5.149 HB :: 3.670 HG1 :: 3.306 HG21 :: 0.642 HG22 :: 0.642 HG23 :: 0.642 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 :: 116.235 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.43 G 0.01 C Shift Assignments>> C :: 175.077 CA :: 57.278 CB :: 42.054 CD1 :: 133.691 CE1 :: 117.495 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 :: 8.969 HA :: 5.027 HB2 :: 2.727 HB3 :: 2.586 HD1 :: 6.877 HD2 :: 6.877 HE1 :: 6.387 HE2 :: 6.387 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 :: 125.256 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.37 F 0.36 C 0.23 G 0.01 C Shift Assignments>> C :: 174.791 CA :: 57.825 CB :: 42.377 CD1 :: 131.696 CE1 :: 131.812 CZ :: 129.938 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 :: 9.189 HA :: 5.177 HB2 :: 2.767 HB3 :: 2.562 HD1 :: 6.898 HD2 :: 6.898 HE1 :: 7.006 HE2 :: 7.006 HZ :: 6.999 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.574 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.F69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 F 0.36 C 0.24 C Shift Assignments>> C :: 176.386 CA :: 56.777 CB :: 41.371 CD1 :: 131.812 CE1 :: 131.902 CZ :: 128.868 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 :: 8.976 HA :: 4.893 HB2 :: 3.219 HB3 :: 2.976 HD1 :: 7.022 HD2 :: 7.022 HE1 :: 7.259 HE2 :: 7.259 HZ :: 6.887 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 :: 119.573 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.3 R 0.28 M 0.01 C Shift Assignments>> C :: 176.156 CA :: 56.706 CB :: 33.667 CG :: 26.577 CD :: 29.953 CE :: 41.615 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 :: 9.479 HA :: 4.533 HB2 :: 1.885 HB3 :: 1.491 HG2 :: 1.341 HG3 :: 0.474 HD2 :: 1.661 HD3 :: 1.516 HE2 :: 3.063 HE3 :: 2.725 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 :: 125.614 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.37 R 0.19 M 0.04 G 0.01 C Shift Assignments>> C :: 177.655 CA :: 58.238 CB :: 32.342 CG :: 24.585 CD :: 29.593 CE :: 42.439 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 :: 8.068 HA :: 4.188 HB2 :: 1.808 HB3 :: 1.808 HG2 :: 1.427 HG3 :: 1.394 HD2 :: 1.692 HD3 :: 1.692 HE2 :: 3.006 HE3 :: 3.006 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 :: 121.057 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G72 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 :: 173.997 CA :: 45.802 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.899 HA2 :: 4.196 HA3 :: 3.815 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.112 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.37 M 0.13 I 0.04 K 0.02 C Shift Assignments>> C :: 175.975 CA :: 56.295 CB :: 31.153 CG :: 37.067 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 :: 8.047 HA :: 4.764 HB2 :: 2.357 HB3 :: 2.301 HG2 :: 2.346 HG3 :: 2.294 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 :: 119.538 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.916 CA :: 58.363 CB :: 64.025 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.742 HA :: 4.598 HB2 :: 4.019 HB3 :: 3.846 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.383 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.K75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.39 R 0.17 M 0.02 C Shift Assignments>> C :: 176.017 CA :: 54.548 CB :: 35.211 CG :: 25.017 CD :: 29.650 CE :: 41.749 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 :: 7.608 HA :: 5.588 HB2 :: 1.826 HB3 :: 1.765 HG2 :: 1.574 HG3 :: 1.439 HD2 :: 1.740 HD3 :: 1.740 HE2 :: 3.025 HE3 :: 3.025 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 :: 121.040 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S76 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 172.571 CA :: 59.650 CB :: 64.857 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.231 HA :: 3.377 HB2 :: 3.993 HB3 :: 2.775(S) 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 :: 121.783 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 174.507 CA :: 57.561 CB :: 65.330 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.333 HA :: 5.025 HB2 :: 4.229 HB3 :: 4.126 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 :: 106.276 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Y78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.45 C 0.4 G 0.13 C Shift Assignments>> C :: 171.725 CA :: 57.778 CB :: 43.223 CD1 :: 132.840 CE1 :: 116.616 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.825 HA :: 4.754 HB2 :: 2.216 HB3 :: 2.216 HD1 :: 5.268 HD2 :: 5.268 HE1 :: 5.891 HE2 :: 5.891 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 :: 126.289 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 V 0.18 I 0.04 A 0.01 C Shift Assignments>> C :: 172.526 CA :: 59.193 CB :: 36.173 CG1 :: 21.848 CG2 :: 19.284 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 :: 7.760 HA :: 5.215 HB :: 1.459 HG11 :: 0.321 HG12 :: 0.321 HG13 :: 0.321 HG21 :: 0.325 HG22 :: 0.325 HG23 :: 0.325 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 :: 127.825 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.46 G 0.02 C Shift Assignments>> C :: 174.690 CA :: 60.922 CB :: 42.047 CG1 :: 28.975 CG2 :: 17.573 CD1 :: 15.579 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 :: 8.616 HA :: 4.011 HB :: 1.447 HG12 :: 1.703 HG13 :: 0.909 HG21 :: 0.811 HG22 :: 0.811 HG23 :: 0.811 HD11 :: 1.023 HD12 :: 1.023 HD13 :: 1.023 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 :: 124.001 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.N81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.39 C 0.18 C Shift Assignments>> C :: 175.326 CA :: 53.600 CB :: 40.412 CG :: 176.534 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 :: 8.937 HA :: 4.760 HB2 :: 2.827 HB3 :: 2.681 HD21 :: 7.573 HD22 :: 7.042 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 :: 126.229 ND2 :: 111.755 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 L 0.27 C 0.07 G 0.06 K 0.05 D 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 171.875 CA :: 43.303 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.984 HA2 :: 4.457 HA3 :: 3.847 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.894 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.P83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.18 C Shift Assignments>> C :: 178.327 CA :: 63.342 CB :: 32.232 CG :: 26.919 CD :: 49.358 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 :: 4.609 HB2 :: 2.302 HB3 :: 1.984 HG2 :: 2.237 HG3 :: 1.895 HD2 :: 4.001 HD3 :: 3.633 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.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 L 0.18 R 0.12 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 172.587 CA :: 44.667 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.939 HA2 :: 4.055 HA3 :: 3.192 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.324 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.17 G 0.01 M 0.01 C Shift Assignments>> C :: 175.690 CA :: 56.251 CB :: 34.217 CG :: 24.752 CD :: 28.925 CE :: 42.441 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 :: 9.550 HA :: 4.527 HB2 :: 1.888 HB3 :: 1.703 HG2 :: 1.460 HG3 :: 1.460 HD2 :: 1.679 HD3 :: 1.679 HE2 :: 2.998 HE3 :: 2.998 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 :: 119.240 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.T86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.62 C 0.25 S 0.06 A 0.05 C Shift Assignments>> C :: 170.519 CA :: 59.094 CB :: 68.191 CG2 :: 19.073 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.327 HA :: 3.572 HB :: 4.077 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 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 :: 113.403 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.4 C 0.13 C Shift Assignments>> C :: 175.798 CA :: 52.062 CB :: 40.563 CG :: 176.931 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 :: 8.035 HA :: 4.914 HB2 :: 2.756 HB3 :: 2.584 HD21 :: 8.267 HD22 :: 6.852 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 :: 118.907 ND2 :: 112.788 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 K 0.13 Q 0.08 M 0.06 I 0.03 C Shift Assignments>> C :: 175.935 CA :: 55.589 CB :: 29.435 CG :: 36.004 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 :: 8.362 HA :: 4.116 HB2 :: 2.191 HB3 :: 1.799 HG2 :: 2.289 HG3 :: 2.115 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 :: 119.547 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 175.750 CA :: 59.270 CB :: 38.274 CD1 :: 133.008 CE1 :: 118.275 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.918 HA :: 4.639 HB2 :: 2.927 HB3 :: 2.771 HD1 :: 7.217 HD2 :: 7.217 HE1 :: 6.814 HE2 :: 6.814 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 :: 118.293 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.A90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.16 C 0.03 L 0.01 C Shift Assignments>> C :: 175.773 CA :: 52.014 CB :: 19.920 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.285 HA :: 4.273 HB1 :: 1.261 HB2 :: 1.261 HB3 :: 1.261 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.212 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Y91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 C 0.41 C Shift Assignments>> C :: 180.328 CA :: 58.808 CB :: 39.292 CD1 :: 133.301 CE1 :: 117.978 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.556 HA :: 4.404 HB2 :: 3.081 HB3 :: 2.887 HD1 :: 7.106 HD2 :: 7.106 HE1 :: 6.778 HE2 :: 6.778 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 :: 124.421 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 2.THR_ACE1 Overall Status: Residue type THR_ACE not supported. FLAG polypeptide(L) 2.LYS_NH222 Overall Status: Residue type LYS_NH2 not supported. FLAG polypeptide(L) 2.T2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.162 HA :: 4.575 HB :: 4.094 HG21 :: 1.212 HG22 :: 1.212 HG23 :: 1.212 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) 2.P3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.157 HB2 :: 2.026 HB3 :: 1.88 HG2 :: 1.883 HG3 :: 1.883 HD2 :: 3.803 HD3 :: 3.592 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) 2.D4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.817 HA :: 4.379 HB2 :: 2.776 HB3 :: 2.510 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) 2.TYS5 Overall Status: Residue type TYS not supported. FLAG polypeptide(L) 2.G6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.270 HA2 :: 4.156 HA3 :: 4.090 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 2.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.288 HA :: 4.681 HB2 :: 3.272 HB3 :: 3.209 HD2 :: 7.264 HE1 :: 8.409 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) 2.TYS8 Overall Status: Residue type TYS not supported. FLAG polypeptide(L) 2.D9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.006 HA :: 4.682 HB2 :: 2.883 HB3 :: 2.023 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) 2.D10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.572 HA :: 4.790 HB2 :: 2.849 HB3 :: 2.741 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) 2.K11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.221 HA :: 4.507 HB2 :: 1.905 HB3 :: 1.905 HG2 :: 1.526 HG3 :: 1.419 HD2 :: 1.697 HD3 :: 1.697 HE2 :: 3.026 HE3 :: 3.026 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) FLAG polypeptide(L) 2.D12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.468 HA :: 4.680 HB2 :: 2.885 HB3 :: 2.468 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) 2.T13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.276 HA :: 4.254 HB :: 3.875 HG1 :: 6.397 HG21 :: 0.910 HG22 :: 0.910 HG23 :: 0.910 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) 2.L14 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 7.850 HA :: 4.254 HB2 :: 1.052 HB3 :: 0.041(S) HG :: 1.194 HD11 :: 0.865 HD12 :: 0.865 HD13 :: 0.865 HD21 :: 0.865 HD22 :: 0.865 HD23 :: 0.865 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) FLAG polypeptide(L) 2.D15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.469 HA :: 5.389 HB2 :: 2.939 HB3 :: 2.431 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) 2.L16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.076 HA :: 4.295 HB2 :: 1.620 HB3 :: 1.520 HG :: 1.521 HD11 :: 0.603 HD12 :: 0.603 HD13 :: 0.603 HD21 :: 0.184 HD22 :: 0.184 HD23 :: 0.184 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) FLAG polypeptide(L) 2.N17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.767 HA :: 4.722 HB2 :: 2.844 HB3 :: 2.786 HD21 :: 7.840 HD22 :: 6.929 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) FLAG polypeptide(L) 2.T18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.833 HA :: 4.526 HB :: 4.121 HG21 :: 1.232 HG22 :: 1.232 HG23 :: 1.232 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) 2.P19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.437 HB2 :: 2.275 HB3 :: 1.889 HG2 :: 2.038 HG3 :: 1.976 HD2 :: 3.847 HD3 :: 3.674 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) 2.V20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.202 HA :: 4.012 HB :: 2.002 HG11 :: 0.908 HG12 :: 0.908 HG13 :: 0.908 HG21 :: 0.881 HG22 :: 0.881 HG23 :: 0.881 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) 2.D21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.358 HA :: 4.561 HB2 :: 2.684 HB3 :: 2.599 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) ########################################################################### Overall Results: #Consistent: 101 #Clerical: 0 #Suspicious: 7 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 91 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 18 Shift Relative Order (SRO) Results: #Consistent: 109 #Suspicious: 0 C Shift Results: #Consistent: 415 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 781 #Duplicate: 0 #Unknown: 0 #Suspicious: 12 #Anomalous: 0 N Shift Results: #Consistent: 101 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.R16 HE = 9.533(S), Expected = 7.32, Std = 0.5200, ChiSquare = 2.0833e-05 1.L19 HD21 = -1.144(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.0462e-11 1.L19 HD22 = -1.144(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.0462e-11 1.L19 HD23 = -1.144(S), Expected = 0.76, Std = 0.2800, ChiSquare = 1.0462e-11 1.Q28 HG3 = 0.956(S), Expected = 2.32, Std = 0.2900, ChiSquare = 2.5580e-06 1.K31 HE2 = 2.259(S), Expected = 2.93, Std = 0.2000, ChiSquare = 7.9365e-04 1.K31 HE3 = 2.088(S), Expected = 2.93, Std = 0.2000, ChiSquare = 2.5537e-05 1.R54 NH2 = 69.950(A), Expected = 75.84, Std = 11.4400, ChiSquare = 6.0665e-01 1.K65 CB = 40.404(S), Expected = 32.83, Std = 1.8800, ChiSquare = 5.6081e-05 1.K65 HB2 = 0.943(S), Expected = 1.79, Std = 0.2500, ChiSquare = 7.0404e-04 1.K65 HB3 = 0.840(S), Expected = 1.78, Std = 0.2600, ChiSquare = 2.9990e-04 1.K65 HG3 = 0.069(S), Expected = 1.37, Std = 0.2900, ChiSquare = 7.2502e-06 1.S76 HB3 = 2.775(S), Expected = 3.87, Std = 0.3100, ChiSquare = 4.1203e-04 2.L14 HB3 = 0.041(S), Expected = 1.57, Std = 0.3600, ChiSquare = 2.1644e-05