Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.G2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.G3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.S4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.G5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.G6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.S7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.K8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 176.768 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) FLAG polypeptide(L) 1.K9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 176.402 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 :: 8.338 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 :: 122.857 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.19 K 0.13 C 0.1 N 0.09 F 0.08 Y 0.07 R 0.03 C Shift Assignments>> C :: 176.123 CA :: 54.344 CB :: 41.227 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 :: 8.335 HA :: 4.562 HB2 :: 2.576 HB3 :: 2.679 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 :: 121.507 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 M 0.12 K 0.07 Q 0.05 I 0.03 HN Overlap>> 1.K90 1.K90 C Shift Assignments>> CA :: 56.356 CB :: 30.439 CG :: 36.19 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 :: 8.231 HA :: 4.222 HB2 :: 1.857 HB3 :: 1.976 HG2 :: 2.117 HG3 :: 2.19 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 :: 121.321 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.H12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.37 W 0.34 C 0.28 C Shift Assignments>> C :: 174.98 CA :: 55.952 CB :: 30.058 CD2 :: 120.095 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 :: 8.431 HA :: 4.618 HB2 :: 3.056 HB3 :: 3.11 HD2 :: 7.02 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 :: 120.447 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.39 R 0.12 M 0.02 C Shift Assignments>> C :: 175.327 CA :: 55.62 CB :: 33.729 CG :: 24.568 CD :: 28.919 CE :: 41.971 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 :: 8.191 HA :: 4.355 HB2 :: 1.647 HB3 :: 1.696 HG2 :: 1.26 HG3 :: 1.344 HD2 :: 1.629 HD3 :: 1.629 HE2 :: 2.95 HE3 :: 2.95 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.365 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Q14 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> K 0.28 C 0.27 R 0.2 M 0.13 Q 0.09 C Shift Assignments>> C :: 173.432 CA :: 54.613 CB :: 29.096 CG :: 31.661 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 :: 8.229 HA :: 4.037 HB2 :: 1.308 HB3 :: 1.657 HG2 :: 0.354(S) HG3 :: 1.23(S) HE21 :: 4.322(A) HE22 :: 6.762 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 :: 123.823 NE2 :: 109.67 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.42 C 0.32 Q 0.11 K 0.09 R 0.02 E 0.01 C Shift Assignments>> C :: 174.263 CA :: 54.506 CB :: 31.418 CG :: 32.177 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 :: 7.896 HA :: 5.459 HB2 :: 2.232 HB3 :: 2.293 HG2 :: 2.301 HG3 :: 2.342 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 :: 121.452 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.58 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 171.456 CA :: 44.773 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.795 HA2 :: 4.056 HA3 :: 4.801 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.937 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.36 M 0.1 I 0.04 K 0.01 C Shift Assignments>> C :: 176.562 CA :: 55.88 CB :: 30.995 CG :: 37.468 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 :: 8.718 HA :: 5.22 HB2 :: 1.745 HB3 :: 2.011 HG2 :: 2.141 HG3 :: 2.43 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 :: 119.686 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L18 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.66 L 0.14 G 0.12 A 0.05 C Shift Assignments>> C :: 176.851 CA :: 53.786 CB :: 47.961 CG :: 27.101 CD1 :: 23.81 CD2 :: 24.431 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 :: 8.806 HA :: 4.652 HB2 :: 1.471 HB3 :: 1.664 HG :: 0.712 HD11 :: -0.658(S) HD12 :: -0.658(S) HD13 :: -0.658(S) HD21 :: 0.069 HD22 :: 0.069 HD23 :: 0.069 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 :: 122.158 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 HN Overlap>> 1.S43 1.S43 C Shift Assignments>> C :: 176.038 CA :: 56.75 CB :: 40.531 CD1 :: 133.305 CD2 :: 133.305 CE1 :: 118.689 CE2 :: 118.689 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 :: 8.833 HA :: 5.837 HB2 :: 2.588 HB3 :: 3.234 HD1 :: 6.818 HD2 :: 6.818 HE1 :: 6.812 HE2 :: 6.812 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 :: 117.278 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 A 0.31 M 0.22 I 0.02 C Shift Assignments>> C :: 175.349 CA :: 54.611 CB :: 37.352 CG :: 31.787 CE :: 17.079 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 :: 9.743 HA :: 5.207 HB2 :: 1.331 HB3 :: 1.686 HG2 :: 1.579 HG3 :: 1.734 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 :: 120.128 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.W21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.5 W 0.49 C Shift Assignments>> C :: 174.752 CA :: 56.246 CB :: 29.682 CD1 :: 126.955 CE3 :: 120.756 CZ2 :: 113.3 CZ3 :: 123.724 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 :: 8.142 HA :: 4.084 HB2 :: 1.402(S) HB3 :: 2.518 HD1 :: 6.652 HE1 :: 9.551 HE3 :: 6.261 HZ2 :: 6.93 HZ3 :: 6.597 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 :: 126.799 NE1 :: 127.319 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.19 N 0.13 C 0.12 K 0.08 R 0.04 F 0.04 Y 0.03 C Shift Assignments>> C :: 175.814 CA :: 52.02 CB :: 41.748 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 :: 8.034 HA :: 4.417 HB2 :: 2.409 HB3 :: 2.581 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 :: 129.313 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.145 CA :: 59.732 CB :: 63.304 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.331 HA :: 3.719 HB2 :: 3.849 HB3 :: 3.994 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 :: 119.796 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> C :: 177.615 CA :: 63.257 CB :: 36.4 CG1 :: 27.943 CG2 :: 16.816 CD1 :: 11.445 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 :: 8.044 HA :: 3.849 HB :: 2.053 HG12 :: 1.15 HG13 :: 1.472 HG21 :: 0.808 HG22 :: 0.808 HG23 :: 0.808 HD11 :: 0.788 HD12 :: 0.788 HD13 :: 0.788 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 :: 124.085 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.16 N 0.12 C 0.11 F 0.09 K 0.09 Y 0.08 R 0.01 C Shift Assignments>> C :: 175.486 CA :: 54.313 CB :: 40.789 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 :: 7.641 HA :: 4.492 HB2 :: 2.106 HB3 :: 2.409 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 :: 118.371 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Q26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.38 C 0.37 Q 0.09 R 0.06 M 0.05 C Shift Assignments>> C :: 173.882 CA :: 55.956 CB :: 25.07 CG :: 33.833 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 :: 7.34 HA :: 2.828(S) HB2 :: 1.974 HB3 :: 2.204 HG2 :: 1.993 HG3 :: 2.136 HE21 :: 6.901 HE22 :: 7.734 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 :: 116.358 NE2 :: 113.73 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.33 R 0.06 M 0.03 A 0.03 G 0.01 C Shift Assignments>> C :: 173.51 CA :: 54.164 CB :: 35.825 CG :: 23.56 CD :: 29.245 CE :: 41.944 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 :: 6.283 HA :: 4.395 HB2 :: 1.593 HB3 :: 1.593 HG2 :: 0.978 HG3 :: 0.978 HD2 :: 1.539 HD3 :: 1.539 HE2 :: 2.862 HE3 :: 2.862 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 :: 114.611 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.W28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 W 0.44 H 0.04 C Shift Assignments>> C :: 177.411 CA :: 55.957 CB :: 30.752 CD1 :: 128.406 CE3 :: 120.591 CZ2 :: 114.862 CZ3 :: 123.615 CH2 :: 123.874 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 :: 8.751 HA :: 5.383 HB2 :: 3.108 HB3 :: 3.108 HD1 :: 7.528 HE1 :: 10.1 HE3 :: 7.302 HZ2 :: 7.113 HZ3 :: 6.76 HH2 :: 6.675 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 :: 121.52 NE1 :: 132.214 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.2 C Shift Assignments>> C :: 173.52 CA :: 60.308 CB :: 69.736 CG2 :: 22.904 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 :: 9.413 HA :: 4.852 HB :: 4.23 HG21 :: 1.195 HG22 :: 1.195 HG23 :: 1.195 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 :: 117.059 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.28 K 0.23 G 0.06 HN Overlap>> 1.E88 1.E88 C Shift Assignments>> C :: 174.447 CA :: 55.949 CB :: 33.388 CG :: 27.7 CD :: 43.276 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 :: 9.117 HA :: 4.79 HB2 :: 1.54 HB3 :: 1.73 HG2 :: 1.164 HG3 :: 1.23 HD2 :: 2.831 HD3 :: 2.887 HE :: 7.455 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 :: 126.027 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.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 C 0.19 Q 0.18 K 0.17 H 0.06 R 0.05 W 0.05 E 0.02 V 0.01 C Shift Assignments>> C :: 173.947 CA :: 55.185 CB :: 33.332 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 :: 9.011 HA :: 4.636 HB2 :: 2.537 HB3 :: 3.216 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 :: 121.017 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.Y32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.6 C 0.39 C Shift Assignments>> C :: 176.298 CA :: 59.316 CB :: 39.341 CD1 :: 133.386 CD2 :: 133.386 CE1 :: 118.131 CE2 :: 118.131 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 :: 9.361 HA :: 4.745 HB2 :: 2.993 HB3 :: 3.076 HD1 :: 7.092 HD2 :: 7.092 HE1 :: 6.858 HE2 :: 6.858 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 :: 124.44 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.17 C 0.17 M 0.16 Q 0.12 R 0.08 W 0.08 H 0.07 E 0.06 V 0.03 C Shift Assignments>> C :: 172.735 CA :: 57.108 CB :: 32.779 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.75 HA :: 5.857 HB2 :: 2.619 HB3 :: 2.666 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 :: 127.462 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.A34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.17 A 0.14 M 0.09 K 0.08 R 0.01 C Shift Assignments>> C :: 176.215 CA :: 51.773 CB :: 23.139 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.565 HA :: 5.29 HB1 :: 1.424 HB2 :: 1.424 HB3 :: 1.424 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.115 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 175.768 CA :: 60.105 CB :: 39.737 CG1 :: 28.601 CG2 :: 17.298 CD1 :: 14.431 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 :: 8.413 HA :: 5.275 HB :: 1.63 HG12 :: 0.879 HG13 :: 1.79 HG21 :: 0.718 HG22 :: 0.718 HG23 :: 0.718 HD11 :: 0.759 HD12 :: 0.759 HD13 :: 0.759 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 :: 120.176 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.17 L 0.13 C 0.08 C Shift Assignments>> CA :: 52.028 CB :: 21.365 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.666 HA :: 4.581 HB1 :: 1.378 HB2 :: 1.378 HB3 :: 1.378 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.732 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.19 Y 0.18 F 0.18 C 0.17 N 0.1 L 0.1 K 0.03 I 0.02 C Shift Assignments>> C :: 174.579 CA :: 55.822 CB :: 39.784 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 :: 9.379 HA :: 4.228 HB2 :: 2.633 HB3 :: 2.921 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 :: 124.926 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.64 M 0.32 C 0.01 C Shift Assignments>> C :: 174.866 CA :: 53.04 CB :: 17.654 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.71 HA :: 3.911 HB1 :: 1.506 HB2 :: 1.506 HB3 :: 1.506 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 115.547 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.35 R 0.21 G 0.01 M 0.01 C Shift Assignments>> C :: 175.201 CA :: 54.583 CB :: 34.824 CG :: 25.251 CD :: 29.022 CE :: 42.364 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 :: 8.054 HA :: 5.247 HB2 :: 1.651 HB3 :: 2.038 HG2 :: 1.443 HG3 :: 1.624 HD2 :: 1.593 HD3 :: 1.736 HE2 :: 3.03 HE3 :: 3.03 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 :: 117.589 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 C 0.31 L 0.07 R 0.05 C Shift Assignments>> C :: 175.382 CA :: 53.987 CB :: 45.718 CG :: 29.036 CD1 :: 26.683 CD2 :: 25.481 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 :: 9.09 HA :: 5.353 HB2 :: 1.425 HB3 :: 1.897 HG :: 1.661 HD11 :: 0.742 HD12 :: 0.742 HD13 :: 0.742 HD21 :: 0.79 HD22 :: 0.79 HD23 :: 0.79 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 :: 126.3 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S41 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 :: 173.435 CA :: 56.816 CB :: 65.706 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.539 HA :: 5.493 HB2 :: 3.889 HB3 :: 3.986 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 :: 123.399 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 G 0.29 F 0.23 C Shift Assignments>> C :: 175.198 CA :: 54.335 CB :: 43.36 CD1 :: 133.586 CD2 :: 133.586 CE1 :: 130.27 CE2 :: 130.27 CZ :: 129.517 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 :: 8.344 HA :: 5.888 HB2 :: 2.884 HB3 :: 3.017 HD1 :: 6.919 HD2 :: 6.919 HE1 :: 6.994 HE2 :: 6.994 HZ :: 7.178 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 117.935 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.65 T 0.34 HN Overlap>> 1.Y19 1.Y19 C Shift Assignments>> C :: 175.04 CA :: 58.215 CB :: 66.789 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.843 HA :: 4.918 HB2 :: 4.316 HB3 :: 4.649 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 :: 117.28 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.D44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 D 0.21 K 0.17 C 0.1 R 0.08 F 0.08 Y 0.06 N 0.04 HN Overlap>> 1.D45 1.D45 C Shift Assignments>> C :: 175.955 CA :: 54.815 CB :: 41.729 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 :: 8.818 HA :: 4.909 HB2 :: 2.686 HB3 :: 2.868 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 :: 120.846 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.2 K 0.13 C 0.1 N 0.09 F 0.07 Y 0.06 R 0.04 HN Overlap>> 1.F99 1.F99 1.D44 1.D44 C Shift Assignments>> C :: 177.889 CA :: 54.145 CB :: 41.329 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 :: 8.726 HA :: 4.273 HB2 :: 2.593 HB3 :: 2.69 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 :: 120.848 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.21 C Shift Assignments>> C :: 177.339 CA :: 62.357 CB :: 38.708 CG1 :: 27.181 CG2 :: 18.162 CD1 :: 13.701 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 :: 8.369 HA :: 4.079 HB :: 1.8 HG12 :: 0.958 HG13 :: 1.3 HG21 :: 0.912 HG22 :: 0.912 HG23 :: 0.912 HD11 :: 0.712 HD12 :: 0.712 HD13 :: 0.712 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.832 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.38 I 0.11 K 0.05 M 0.04 C Shift Assignments>> C :: 177.164 CA :: 57.249 CB :: 29.9 CG :: 37.082 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 :: 8.577 HA :: 4.258 HB2 :: 2.069 HB3 :: 2.133 HG2 :: 2.23 HG3 :: 2.31 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 :: 122.294 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 K 0.24 C 0.24 E 0.1 M 0.08 R 0.05 C Shift Assignments>> C :: 176.278 CA :: 55.83 CB :: 29.383 CG :: 33.697 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 :: 7.894 HA :: 4.365 HB2 :: 2.004 HB3 :: 2.189 HG2 :: 2.347 HG3 :: 2.347 HE21 :: 6.832 HE22 :: 7.647 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 :: 118.968 NE2 :: 112.787 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.T49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 174.784 CA :: 62.135 CB :: 69.736 CG2 :: 21.675 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 :: 8.048 HA :: 4.331 HB :: 4.227 HG21 :: 1.22 HG22 :: 1.22 HG23 :: 1.22 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.601 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.M50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.39 A 0.14 C Shift Assignments>> C :: 176.451 CA :: 55.601 CB :: 32.85 CG :: 32.146 CE :: 17.08 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.409 HA :: 4.51 HB2 :: 2.057 HB3 :: 2.141 HG2 :: 2.552 HG3 :: 2.623 HE1 :: 2.074 HE2 :: 2.074 HE3 :: 2.074 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 :: 122.66 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.09 K 0.07 I 0.05 Q 0.04 C Shift Assignments>> C :: 176.777 CA :: 56.68 CB :: 30.262 CG :: 36.369 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 :: 8.418 HA :: 4.272 HB2 :: 1.947 HB3 :: 2.093 HG2 :: 2.247 HG3 :: 2.274 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 :: 121.65 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E52 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 176.178 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 :: 8.325 HA :: 4.174 HB2 :: 1.912 HB3 :: 2.032 HG2 :: 2.217 HG3 :: 2.217 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 :: 120.869 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 0.28 L 0.18 K 0.11 C 0.11 N 0.1 F 0.08 Y 0.07 R 0.02 C Shift Assignments>> C :: 175.65 CA :: 54.322 CB :: 41.04 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 :: 8.32 HA :: 4.527 HB2 :: 2.609 HB3 :: 2.683 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 :: 119.656 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.19 C 0.15 Y 0.03 F 0.03 L 0.03 C Shift Assignments>> CA :: 51.12 CB :: 39.125 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 :: 8.134 HA :: 4.97 HB2 :: 2.653 HB3 :: 2.842 HD21 :: 6.88 HD22 :: 7.656 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 :: 118.436 ND2 :: 112.959 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 177.514 CA :: 63.91 CB :: 32.077 CG :: 27.4 CD :: 50.581 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 :: 4.394 HB2 :: 1.904 HB3 :: 2.275 HG2 :: 1.943 HG3 :: 2.006 HD2 :: 3.715 HD3 :: 3.715 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.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.31 R 0.08 A 0.01 C Shift Assignments>> C :: 178.176 CA :: 55.542 CB :: 41.783 CG :: 27.243 CD1 :: 23.475 CD2 :: 25.272 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 :: 8.181 HA :: 4.268 HB2 :: 1.572 HB3 :: 1.681 HG :: 1.621 HD11 :: 0.86 HD12 :: 0.86 HD13 :: 0.86 HD21 :: 0.921 HD22 :: 0.921 HD23 :: 0.921 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.122 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.306 CA :: 45.46 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.071 HA2 :: 3.946 HA3 :: 3.946 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.437 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.S58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.785 CA :: 58.319 CB :: 63.792 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.17 HA :: 4.46 HB2 :: 3.833 HB3 :: 3.874 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 :: 115.478 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.28 R 0.08 G 0.02 A 0.01 HN Overlap>> 1.D122 1.D122 1.W119 1.W119 C Shift Assignments>> CA :: 55.219 CB :: 42.377 CG :: 27.101 CD1 :: 23.663 CD2 :: 25.092 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 :: 8.278 HA :: 4.384 HB2 :: 1.632 HB3 :: 1.715 HG :: 1.666 HD11 :: 0.864 HD12 :: 0.864 HD13 :: 0.864 HD21 :: 0.915 HD22 :: 0.915 HD23 :: 0.915 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 :: 124.033 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.C60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 C 0.13 I 0.12 Q 0.1 K 0.1 W 0.09 L 0.09 H 0.07 E 0.06 C Shift Assignments>> C :: 174.142 CA :: 58.505 CB :: 27.338 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.331 HA :: 4.398 HB2 :: 2.797 HB3 :: 2.825 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 :: 120.39 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.35 K 0.15 G 0.04 C Shift Assignments>> C :: 176.096 CA :: 56.003 CB :: 30.757 CG :: 26.975 CD :: 42.974 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 :: 8.632 HA :: 4.337 HB2 :: 1.767 HB3 :: 1.795 HG2 :: 1.675 HG3 :: 1.675 HD2 :: 3.279 HD3 :: 3.308 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 :: 125.869 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.G62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 170.609 CA :: 44.808 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.263 HA2 :: 3.008 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 :: 107.908 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.37 G 0.01 C Shift Assignments>> C :: 175.45 CA :: 60.322 CB :: 41.957 CG1 :: 27.606 CG2 :: 17.993 CD1 :: 13.693 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 :: 7.895 HA :: 4.843 HB :: 1.618 HG12 :: 0.956 HG13 :: 1.353 HG21 :: 0.791 HG22 :: 0.791 HG23 :: 0.791 HD11 :: 0.809 HD12 :: 0.809 HD13 :: 0.809 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 :: 117.987 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 G 0.2 C 0.19 R 0.1 A 0.05 C Shift Assignments>> C :: 176.136 CA :: 53.059 CB :: 43.788 CG :: 27.207 CD1 :: 26.807 CD2 :: 23.139 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 :: 9.429 HA :: 4.916 HB2 :: 1.355 HB3 :: 1.969 HG :: 1.949 HD11 :: 0.891 HD12 :: 0.891 HD13 :: 0.891 HD21 :: 1.026 HD22 :: 1.026 HD23 :: 1.026 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 :: 127.063 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.22 L 0.12 C 0.12 F 0.08 Y 0.07 K 0.04 C Shift Assignments>> C :: 177.925 CA :: 53.628 CB :: 40.307 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 :: 9.241 HA :: 4.818 HB2 :: 2.702 HB3 :: 3.088 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 :: 122.728 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 L 0.29 R 0.1 K 0.01 C Shift Assignments>> C :: 177.167 CA :: 57.854 CB :: 41.006 CG :: 26.823 CD1 :: 22.713 CD2 :: 27.219 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 :: 8.766 HA :: 4.212 HB2 :: 1.413 HB3 :: 1.948 HG :: 1.767 HD11 :: 0.792 HD12 :: 0.792 HD13 :: 0.792 HD21 :: 0.829 HD22 :: 0.829 HD23 :: 0.829 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 :: 126.997 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 Y 0.2 N 0.16 F 0.15 D 0.11 E 0.06 L 0.03 I 0.03 M 0.01 C Shift Assignments>> C :: 176.583 CA :: 55.648 CB :: 38.464 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 :: 8.585 HA :: 4.721 HB2 :: 2.816 HB3 :: 2.975 HD21 :: 6.815 HD22 :: 8.018 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 :: 113.883 ND2 :: 114.381 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.07 C Shift Assignments>> C :: 172.87 CA :: 61.441 CB :: 69.432 CG2 :: 21.437 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 :: 8.007 HA :: 4.513 HB :: 4.35 HG21 :: 1.087 HG22 :: 1.087 HG23 :: 1.087 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 :: 108.34 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 C 0.31 Y 0.16 C Shift Assignments>> C :: 174.283 CA :: 57.848 CB :: 44.393 CD1 :: 134.155 CD2 :: 134.155 CE1 :: 117.918 CE2 :: 117.918 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 :: 7.56 HA :: 5.199 HB2 :: 2.472 HB3 :: 3.066 HD1 :: 6.896 HD2 :: 6.896 HE1 :: 6.718 HE2 :: 6.718 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.888 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.N70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.23 C 0.11 N 0.09 K 0.09 R 0.07 F 0.04 Y 0.03 G 0.01 C Shift Assignments>> C :: 174.34 CA :: 52.364 CB :: 42.062 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 :: 9.116 HA :: 5.162 HB2 :: 2.724 HB3 :: 2.85 HD21 :: 7.146 HD22 :: 7.976 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 :: 116.071 ND2 :: 115.866 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 I 0.09 V 0.08 A 0.01 C Shift Assignments>> C :: 173.261 CA :: 59.076 CB :: 34.982 CG1 :: 18.197 CG2 :: 23.134 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 :: 8.564 HA :: 5.766 HB :: 1.778 HG11 :: 0.614 HG12 :: 0.614 HG13 :: 0.614 HG21 :: 1.035 HG22 :: 1.035 HG23 :: 1.035 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 :: 120.784 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 V 0.29 I 0.01 C Shift Assignments>> C :: 175.047 CA :: 60.33 CB :: 36.467 CG1 :: 20.257 CG2 :: 21.191 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 :: 9.308 HA :: 4.806 HB :: 2.181 HG11 :: 0.945 HG12 :: 0.945 HG13 :: 0.945 HG21 :: 0.992 HG22 :: 0.992 HG23 :: 0.992 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 :: 125.272 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K73 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.45 C 0.45 R 0.06 M 0.02 C Shift Assignments>> C :: 176.241 CA :: 55.799 CB :: 33.452 CG :: 25.457 CD :: 28.849 CE :: 40.752 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 :: 8.793 HA :: 4.652 HB2 :: 1.293 HB3 :: 1.545 HG2 :: 1.019 HG3 :: 1.019 HD2 :: 1.145 HD3 :: 1.322 HE2 :: 2.258(S) HE3 :: 2.258(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 :: 124.197 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A74 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 G 0.01 C Shift Assignments>> CA :: 49.54 CB :: 17.685 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.172 HA :: 4.849 HB1 :: 1.22 HB2 :: 1.22 HB3 :: 1.22 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.026 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P75 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>> CA :: 65.256 CB :: 32.158 CG :: 27.506 CD :: 51.047 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 :: 4.351 HB2 :: 2.033 HB3 :: 2.388 HG2 :: 2.044 HG3 :: 2.098 HD2 :: 3.836 HD3 :: 3.915 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.Q76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.25 K 0.24 E 0.12 M 0.04 R 0.04 C Shift Assignments>> C :: 176.426 CA :: 55.168 CB :: 28.925 CG :: 34.139 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 :: 8.66 HA :: 4.561 HB2 :: 1.964 HB3 :: 2.276 HG2 :: 2.327 HG3 :: 2.379 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 :: 116.11 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.15 C 0.09 R 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 172.487 CA :: 44.852 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.527 HA2 :: 3.382 HA3 :: 4.505 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.608 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.37 R 0.11 C Shift Assignments>> C :: 175.3 CA :: 56.737 CB :: 35.9 CG :: 24.978 CD :: 28.894 CE :: 41.234 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 :: 8.123 HA :: 4.191 HB2 :: 1.512 HB3 :: 1.593 HG2 :: 1.104 HG3 :: 1.144 HD2 :: 1.325 HD3 :: 1.325 HE2 :: 2.475 HE3 :: 2.562 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 :: 117.756 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.26 C 0.26 Y 0.12 E 0.12 F 0.07 D 0.05 M 0.04 I 0.01 K 0.01 C Shift Assignments>> C :: 175.098 CA :: 54.563 CB :: 37.353 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 :: 9.105 HA :: 4.099 HB2 :: 1.948 HB3 :: 2.028 HD21 :: 6.127 HD22 :: 6.127 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 :: 120.643 ND2 :: 115.93 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Q80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.17 Q 0.16 E 0.09 I 0.06 R 0.04 M 0.01 C Shift Assignments>> C :: 175.327 CA :: 57.975 CB :: 26.506 CG :: 34.815 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 :: 8.608 HA :: 3.648 HB2 :: 2.321 HB3 :: 2.486 HG2 :: 2.279 HG3 :: 2.279 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 :: 108.385 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K81 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> K 0.45 C 0.39 R 0.11 M 0.01 C Shift Assignments>> C :: 176.242 CA :: 54.186 CB :: 33.385 CG :: 24.163 CD :: 27.488 CE :: 41.375 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 :: 4.325 HB2 :: 1.143 HB3 :: 1.343 HG2 :: -0.517(S) HG3 :: 0.436 HD2 :: 0.189(A) HD3 :: 0.835 HE2 :: 0.916(A) HE3 :: 1.606(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 :: 119.675 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (HE2 > HB2 : 0.9970) (HE2 > HB3 : 0.9957) FLAG polypeptide(L) 1.S82 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.045 CA :: 60.984 CB :: 62.962 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.692 HA :: 3.85 HB2 :: 2.393(S) HB3 :: 2.799(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 :: 117.008 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 F 0.38 Y 0.18 C Shift Assignments>> C :: 172.686 CA :: 55.383 CB :: 37.774 CD1 :: 131.772 CD2 :: 131.772 CE1 :: 131.77 CE2 :: 131.77 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 :: 8.545 HA :: 4.921 HB2 :: 2.859 HB3 :: 3.413 HD1 :: 7.033 HD2 :: 7.033 HE1 :: 7.358 HE2 :: 7.358 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 :: 124.073 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 V 0.11 I 0.05 C Shift Assignments>> C :: 175.816 CA :: 60.177 CB :: 37.646 CG1 :: 22.592 CG2 :: 20.796 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 :: 8.42 HA :: 5.348 HB :: 1.666 HG11 :: 0.88 HG12 :: 0.88 HG13 :: 0.88 HG21 :: 0.954 HG22 :: 0.954 HG23 :: 0.954 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 :: 123.085 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.F85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.36 C Shift Assignments>> C :: 171.61 CA :: 55.36 CB :: 41.424 CD1 :: 131.778 CD2 :: 131.778 CE1 :: 131.807 CE2 :: 131.807 CZ :: 129.993 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 :: 8.812 HA :: 5.51 HB2 :: 2.851 HB3 :: 3.152 HD1 :: 6.914 HD2 :: 6.914 HE1 :: 7.191 HE2 :: 7.191 HZ :: 7.309 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 :: 122.454 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.I86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.44 G 0.03 C Shift Assignments>> C :: 175.559 CA :: 60.323 CB :: 42.374 CG1 :: 28.158 CG2 :: 17.98 CD1 :: 14.435 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 :: 9.406 HA :: 4.844 HB :: 1.796 HG12 :: 0.94 HG13 :: 1.438 HG21 :: 0.879 HG22 :: 0.879 HG23 :: 0.879 HD11 :: 0.78 HD12 :: 0.78 HD13 :: 0.78 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 :: 120.483 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.29 A 0.04 R 0.01 C Shift Assignments>> C :: 175.145 CA :: 52.778 CB :: 40.657 CG :: 26.825 CD1 :: 26.855 CD2 :: 23.591 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 :: 9.45 HA :: 5.238 HB2 :: 0.964 HB3 :: 1.667 HG :: 1.765 HD11 :: 0.597 HD12 :: 0.597 HD13 :: 0.597 HD21 :: 0.795 HD22 :: 0.795 HD23 :: 0.795 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 :: 126.149 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.22 E 0.2 K 0.01 Q 0.01 HN Overlap>> 1.R30 1.R30 C Shift Assignments>> CA :: 52.677 CB :: 31.511 CG :: 36.719 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 :: 9.12 HA :: 4.986 HB2 :: 2.012 HB3 :: 2.058 HG2 :: 2.144 HG3 :: 2.344 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 :: 126.028 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.P89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.79 C 0.2 C Shift Assignments>> C :: 177.398 CA :: 63.214 CB :: 32.855 CG :: 27.408 CD :: 51.095 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 :: 4.239 HB2 :: 2.088 HB3 :: 2.164 HG2 :: 2.028 HG3 :: 2.028 HD2 :: 3.963 HD3 :: 3.963 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.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.35 K 0.21 HN Overlap>> 1.E11 1.E11 C Shift Assignments>> C :: 177.384 CA :: 58.404 CB :: 33.133 CG :: 27.313 CD :: 29.65 CE :: 42.05 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 :: 8.166 HA :: 4.041 HB2 :: 1.457 HB3 :: 1.851 HG2 :: 1.052 HG3 :: 1.335 HD2 :: 1.515 HD3 :: 1.628 HE2 :: 2.764 HE3 :: 2.853 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 :: 121.35 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Q91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.25 K 0.24 E 0.09 M 0.07 R 0.04 C Shift Assignments>> C :: 175.039 CA :: 54.303 CB :: 29.208 CG :: 33.88 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 :: 8.252 HA :: 4.423 HB2 :: 1.936 HB3 :: 2.02 HG2 :: 2.22 HG3 :: 2.277 HE21 :: 6.822 HE22 :: 7.705 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 :: 118.759 NE2 :: 112.904 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Q92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Q 0.25 K 0.24 E 0.1 R 0.08 M 0.03 I 0.01 C Shift Assignments>> C :: 177.08 CA :: 57.446 CB :: 28.472 CG :: 33.767 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 :: 8.46 HA :: 4.057 HB2 :: 2.034 HB3 :: 2.034 HG2 :: 2.416 HG3 :: 2.416 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 :: 124.928 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.298 CA :: 45.336 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.87 HA2 :: 3.639 HA3 :: 4.338 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.393 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.31 C 0.12 L 0.09 F 0.06 Y 0.05 K 0.02 C Shift Assignments>> CA :: 52.662 CB :: 40.179 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 :: 7.546 HA :: 5.056 HB2 :: 2.651 HB3 :: 2.736 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 :: 123.111 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.61 C 0.38 C Shift Assignments>> CA :: 61.243 CB :: 31.234 CG :: 27.157 CD :: 50.266 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 :: 4.933 HB2 :: 2.021 HB3 :: 2.296 HG2 :: 2.023 HG3 :: 2.127 HD2 :: 3.73 HD3 :: 3.849 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.P96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 176.664 CA :: 62.399 CB :: 32.85 CG :: 27.358 CD :: 50.271 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 :: 5.19 HB2 :: 1.814 HB3 :: 2.361 HG2 :: 2.026 HG3 :: 2.06 HD2 :: 3.722 HD3 :: 3.945 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.V97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.36 I 0.01 C Shift Assignments>> C :: 174.02 CA :: 61.71 CB :: 33.977 CG1 :: 22.926 CG2 :: 20.375 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 :: 8.448 HA :: 4.145 HB :: 1.686 HG11 :: 0.289 HG12 :: 0.289 HG13 :: 0.289 HG21 :: 0.825 HG22 :: 0.825 HG23 :: 0.825 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 :: 121.904 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.37 M 0.15 K 0.04 Q 0.02 I 0.02 C Shift Assignments>> C :: 173.807 CA :: 55.674 CB :: 30.827 CG :: 36.473 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 :: 8.599 HA :: 4.778 HB2 :: 1.64 HB3 :: 1.789 HG2 :: 1.95 HG3 :: 2.026 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 :: 126.577 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F99 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.39 C 0.33 F 0.26 HN Overlap>> 1.D45 1.D45 C Shift Assignments>> C :: 174.648 CA :: 55.799 CB :: 44.025 CD1 :: 133.074 CD2 :: 133.074 CE1 :: 129.963 CE2 :: 129.963 CZ :: 128.663 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 :: 8.701 HA :: 5.773 HB2 :: 0.855(S) HB3 :: 2.15 HD1 :: 6.702 HD2 :: 6.702 HE1 :: 6.728 HE2 :: 6.728 HZ :: 6.5 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 :: 120.755 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A100 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.34 C 0.27 A 0.16 P 0.07 M 0.05 K 0.04 G 0.01 C Shift Assignments>> C :: 176.491 CA :: 49.85 CB :: 23.399 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.737 HA :: 5.669(S) HB1 :: 0.519(S) HB2 :: 0.519(S) HB3 :: 0.519(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.211 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.17 C Shift Assignments>> C :: 174.787 CA :: 59.068 CB :: 70.089 CG2 :: 21.432 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 :: 8.272 HA :: 5.232 HB :: 4.82 HG21 :: 1.075 HG22 :: 1.075 HG23 :: 1.075 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 :: 108.062 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.D102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.22 L 0.2 K 0.18 C 0.11 F 0.1 Y 0.07 D 0.06 G 0.01 I 0.01 C Shift Assignments>> C :: 177.73 CA :: 56.976 CB :: 42.543 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 :: 8.625 HA :: 5.009 HB2 :: 2.863 HB3 :: 3.003 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 :: 118.482 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.R103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.22 K 0.2 G 0.1 C Shift Assignments>> C :: 178 CA :: 54.079 CB :: 33.914 CG :: 27.444 CD :: 43.267 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 :: 8.208 HA :: 4.772 HB2 :: 1.712 HB3 :: 2.191 HG2 :: 1.62 HG3 :: 1.709 HD2 :: 3.307 HD3 :: 3.307 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 :: 116.043 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.V104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.81 C 0.18 C Shift Assignments>> C :: 176.158 CA :: 64.625 CB :: 30.883 CG1 :: 19.159 CG2 :: 22.518 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 :: 8.516 HA :: 2.857 HB :: 1.256 HG11 :: 0.712 HG12 :: 0.712 HG13 :: 0.712 HG21 :: 0.702 HG22 :: 0.702 HG23 :: 0.702 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 :: 128.496 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 C 0.33 E 0.15 K 0.02 C Shift Assignments>> C :: 179.982 CA :: 60.599 CB :: 27.973 CG :: 36.964 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 :: 9.414 HA :: 3.989 HB2 :: 1.959 HB3 :: 2.02 HG2 :: 2.253 HG3 :: 2.49 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 :: 121.934 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.34 I 0.18 M 0.04 K 0.01 C Shift Assignments>> C :: 178.312 CA :: 58.503 CB :: 30.657 CG :: 37.59 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 :: 6.769 HA :: 4.37 HB2 :: 2.359 HB3 :: 2.521 HG2 :: 2.369 HG3 :: 2.597 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 :: 116.721 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 L 0.35 R 0.02 K 0.01 C Shift Assignments>> C :: 177.985 CA :: 58.93 CB :: 40.058 CG :: 27.834 CD1 :: 26.081 CD2 :: 25.102 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 :: 7.161 HA :: 4.04 HB2 :: 1.753 HB3 :: 2.111 HG :: 1.472 HD11 :: 0.962 HD12 :: 0.962 HD13 :: 0.962 HD21 :: 1.028 HD22 :: 1.028 HD23 :: 1.028 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 :: 122.171 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.43 Y 0.32 C 0.23 C Shift Assignments>> C :: 178.069 CA :: 61.167 CB :: 38.208 CD1 :: 131.254 CD2 :: 131.254 CE1 :: 130.217 CE2 :: 130.217 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 :: 7.986 HA :: 4.199 HB2 :: 3.146 HB3 :: 3.215 HD1 :: 7.246 HD2 :: 7.246 HE1 :: 7.264 HE2 :: 7.264 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 :: 116.696 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.E109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.2 K 0.05 M 0.03 Q 0.02 C Shift Assignments>> C :: 179.858 CA :: 59.664 CB :: 29.923 CG :: 36.394 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 :: 7.719 HA :: 3.951 HB2 :: 2.016 HB3 :: 2.138 HG2 :: 2.258 HG3 :: 2.426 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 :: 119.214 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.W110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 W 0.38 H 0.02 C Shift Assignments>> C :: 177.691 CA :: 62.078 CB :: 29.275 CD1 :: 128.409 CE3 :: 119.7 CZ2 :: 114.165 CZ3 :: 123.731 CH2 :: 121.583 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 :: 8.445 HA :: 3.634 HB2 :: 2.555 HB3 :: 2.866 HD1 :: 7.519 HE1 :: 10.988 HE3 :: 7.128 HZ2 :: 6.859 HZ3 :: 6.587 HH2 :: 6.589 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 :: 120.045 NE1 :: 131.677 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.F111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.76 C 0.23 C Shift Assignments>> C :: 176.547 CA :: 62.182 CB :: 39.904 CD1 :: 131.782 CD2 :: 131.782 CE1 :: 131.131 CE2 :: 131.131 CZ :: 129.533 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 :: 8.668 HA :: 3.436 HB2 :: 2.76 HB3 :: 3.025 HD1 :: 6.924 HD2 :: 6.924 HE1 :: 6.499 HE2 :: 6.499 HZ :: 6.058 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 117.907 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Q112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.23 K 0.23 R 0.09 E 0.08 I 0.02 M 0.01 C Shift Assignments>> C :: 178.503 CA :: 58.624 CB :: 27.98 CG :: 33.749 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 :: 8.254 HA :: 3.685 HB2 :: 1.955 HB3 :: 2.053 HG2 :: 2.26 HG3 :: 2.26 HE21 :: 6.753 HE22 :: 7.495 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 :: 116.394 NE2 :: 111.618 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.S113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.428 CA :: 62.062 CB :: 62.655 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.741 HA :: 4.036 HB2 :: 3.567 HB3 :: 3.729 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 :: 114.734 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 C Shift Assignments>> C :: 178.594 CA :: 65.364 CB :: 38.395 CG1 :: 30.47 CG2 :: 18.751 CD1 :: 15.053 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 :: 7.915 HA :: 3.559 HB :: 1.461 HG12 :: 0.707 HG13 :: 1.95 HG21 :: 0.778 HG22 :: 0.778 HG23 :: 0.778 HD11 :: 0.621 HD12 :: 0.621 HD13 :: 0.621 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.893 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.R115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.33 K 0.14 G 0.06 L 0.06 C Shift Assignments>> C :: 177.921 CA :: 58.689 CB :: 29.134 CG :: 26.812 CD :: 43.174 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 :: 8.581 HA :: 3.881 HB2 :: 1.2 HB3 :: 1.424 HG2 :: 1.144 HG3 :: 1.144 HD2 :: 2.67 HD3 :: 2.724 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 :: 123.09 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.E116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 I 0.17 K 0.07 M 0.02 Q 0.02 C Shift Assignments>> C :: 178.178 CA :: 58.767 CB :: 29.501 CG :: 36.504 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 :: 7.653 HA :: 3.959 HB2 :: 2.007 HB3 :: 2.054 HG2 :: 2.262 HG3 :: 2.414 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 :: 116.356 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 177.733 CA :: 63.443 CB :: 39.059 CG1 :: 28.815 CG2 :: 17.981 CD1 :: 14.866 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 :: 7.334 HA :: 3.909 HB :: 1.975 HG12 :: 1.195 HG13 :: 1.702 HG21 :: 0.876 HG22 :: 0.876 HG23 :: 0.876 HD11 :: 0.846 HD12 :: 0.846 HD13 :: 0.846 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 :: 117.514 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.T118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 176.05 CA :: 63.494 CB :: 70.326 CG2 :: 22.583 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 :: 8.075 HA :: 4.367 HB :: 4.621 HG21 :: 1.293 HG22 :: 1.293 HG23 :: 1.293 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 :: 109.879 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.W119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 W 0.37 H 0.04 HN Overlap>> 1.D122 1.L59 1.D122 1.L59 C Shift Assignments>> C :: 175.855 CA :: 57.464 CB :: 29.488 CD1 :: 126.617 CE3 :: 121.258 CZ2 :: 114.66 CZ3 :: 124.744 CH2 :: 122.039 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 :: 8.283 HA :: 4.792 HB2 :: 3.248 HB3 :: 3.373 HD1 :: 7.223 HE1 :: 10.049 HE3 :: 7.61 HZ2 :: 7.487 HZ3 :: 7.232 HH2 :: 7.132 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 :: 124.034 NE1 :: 128.842 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.K120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.37 R 0.17 M 0.03 C Shift Assignments>> C :: 176.162 CA :: 56.049 CB :: 32.924 CG :: 24.532 CD :: 28.922 CE :: 41.912 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 :: 7.723 HA :: 4.198 HB2 :: 1.674 HB3 :: 1.751 HG2 :: 1.281 HG3 :: 1.332 HD2 :: 1.657 HD3 :: 1.657 HE2 :: 2.976 HE3 :: 2.976 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 :: 123.166 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.I121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 175.95 CA :: 61.12 CB :: 38.708 CG1 :: 27.43 CG2 :: 17.497 CD1 :: 13.086 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 :: 7.874 HA :: 4.035 HB :: 1.799 HG12 :: 1.136 HG13 :: 1.435 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 HD11 :: 0.847 HD12 :: 0.847 HD13 :: 0.847 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 :: 121.301 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.2 K 0.13 C 0.1 N 0.09 F 0.07 Y 0.06 R 0.04 HN Overlap>> 1.L59 1.W119 1.L59 1.W119 C Shift Assignments>> C :: 176.278 CA :: 54.157 CB :: 41.316 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 :: 8.317 HA :: 4.677 HB2 :: 2.619 HB3 :: 2.712 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 :: 124.058 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.T123 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 :: 173.831 CA :: 61.715 CB :: 69.736 CG2 :: 21.476 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 :: 8.003 HA :: 4.307 HB :: 4.227 HG21 :: 1.178 HG22 :: 1.178 HG23 :: 1.178 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 :: 114.853 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.41 R 0.13 M 0.02 C Shift Assignments>> CA :: 57.773 CB :: 33.516 CG :: 24.675 CD :: 28.977 CE :: 41.91 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 :: 7.933 HA :: 4.149 HB2 :: 1.738 HB3 :: 1.828 HG2 :: 1.396 HG3 :: 1.396 HD2 :: 1.671 HD3 :: 1.671 HE2 :: 2.987 HE3 :: 2.987 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 :: 128.92 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) ########################################################################### Overall Results: #Consistent: 115 #Clerical: 0 #Suspicious: 7 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 114 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 10 Shift Relative Order (SRO) Results: #Consistent: 123 #Suspicious: 1 C Shift Results: #Consistent: 522 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 807 #Duplicate: 0 #Unknown: 0 #Suspicious: 18 #Anomalous: 3 N Shift Results: #Consistent: 124 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q14 HG2 = 0.354(S), Expected = 2.32, Std = 0.2900, ChiSquare = 1.2075e-11 1.Q14 HG3 = 1.23(S), Expected = 2.32, Std = 0.2900, ChiSquare = 1.7085e-04 1.Q14 HE21 = 4.322(A), Expected = 7.17, Std = 0.4600, ChiSquare = 5.9668e-10 1.L18 HD11 = -0.658(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2306e-07 1.L18 HD12 = -0.658(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2306e-07 1.L18 HD13 = -0.658(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.2306e-07 1.W21 HB2 = 1.402(S), Expected = 3.22, Std = 0.3600, ChiSquare = 4.4181e-07 1.Q26 HA = 2.828(S), Expected = 4.28, Std = 0.4400, ChiSquare = 9.6685e-04 1.K73 HE2 = 2.258(S), Expected = 2.93, Std = 0.2000, ChiSquare = 7.7942e-04 1.K73 HE3 = 2.258(S), Expected = 2.93, Std = 0.2000, ChiSquare = 7.7942e-04 1.K81 HG2 = -0.517(S), Expected = 1.38, Std = 0.2700, ChiSquare = 2.1265e-12 1.K81 HD2 = 0.189(A), Expected = 1.61, Std = 0.2500, ChiSquare = 1.3158e-08 1.K81 HE2 = 0.916(A), Expected = 2.93, Std = 0.2000, ChiSquare = 7.4978e-24 1.K81 HE3 = 1.606(S), Expected = 2.93, Std = 0.2000, ChiSquare = 3.5920e-11 1.K81 SRO Rule Break>> HE2 > HB2 : 0.997029997029997 1.K81 SRO Rule Break>> HE2 > HB3 : 0.995656220912194 1.S82 HB2 = 2.393(S), Expected = 3.88, Std = 0.2900, ChiSquare = 2.9348e-07 1.S82 HB3 = 2.799(S), Expected = 3.87, Std = 0.3100, ChiSquare = 5.5062e-04 1.F99 HB2 = 0.855(S), Expected = 2.99, Std = 0.3700, ChiSquare = 7.9144e-09 1.A100 HA = 5.669(S), Expected = 4.26, Std = 0.4200, ChiSquare = 7.9433e-04 1.A100 HB1 = 0.519(S), Expected = 1.38, Std = 0.2500, ChiSquare = 5.7318e-04 1.A100 HB2 = 0.519(S), Expected = 1.38, Std = 0.2500, ChiSquare = 5.7318e-04 1.A100 HB3 = 0.519(S), Expected = 1.38, Std = 0.2500, ChiSquare = 5.7318e-04