Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.29 Q 0.22 K 0.2 H 0.08 R 0.07 W 0.06 E 0.03 C Shift Assignments>> CA :: 54.182 CB :: 33.338 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> HA :: 4.568 HB2 :: 2.042 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) FLAG polypeptide(L) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.R13 1.R13 C Shift Assignments>> C :: 173.804 CA :: 58.187 CB :: 63.939 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.465 HA :: 4.604 HB2 :: 3.858 HB3 :: 3.957 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.689 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.56 N 0.43 C Shift Assignments>> C :: 175.046 CA :: 53.803 CB :: 41.3 CG :: 176.305 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 :: 8.734 HA :: 5.033 HB2 :: 2.457 HB3 :: 2.931 HD21 :: 7.667 HD22 :: 7.025 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.405 ND2 :: 110.379 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.508 CA :: 61.616 CB :: 70.447 CG2 :: 21.629 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 :: 8.459 HA :: 4.311 HB :: 4.285 HG21 :: 1.269 HG22 :: 1.269 HG23 :: 1.269 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 :: 113.57 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.147 CA :: 66.627 CB :: 37.769 CG1 :: 30.783 CG2 :: 17.215 CD1 :: 15.187 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 :: 8.638 HA :: 3.322 HB :: 1.999 HG12 :: 0.89 HG13 :: 1.791 HG21 :: 1.016 HG22 :: 1.016 HG23 :: 1.016 HD11 :: 0.977 HD12 :: 0.977 HD13 :: 0.977 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 :: 121.312 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.873 CA :: 61.898 CB :: 62.2 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.212 HA :: 4.088 HB2 :: 3.971 HB3 :: 3.941 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 :: 113.847 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.31 Q 0.27 K 0.19 M 0.15 I 0.04 R 0.01 C Shift Assignments>> C :: 179.587 CA :: 58.779 CB :: 30.295 CG :: 34.476 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 :: 7.334 HA :: 4.009 HB2 :: 1.977 HB3 :: 2.236 HG2 :: 2.314 HG3 :: 2.411 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 :: 120.313 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K8 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> K 0.56 R 0.41 G 0.01 C Shift Assignments>> C :: 178.937 CA :: 61.407 CB :: 34.268 CG :: 26.632 CD :: 29.348 CE :: 41.474 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 :: 8.516 HA :: 4.098 HB2 :: 1.901 HB3 :: 1.611 HG2 :: 1.61 HG3 :: 1.61 HD2 :: 0.103(A) HD3 :: 0.676(S) HE2 :: 1.57(S) HE3 :: 2.18(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 :: 117.956 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) (HE2 > HG2 : 0.9988) (HE2 > HG3 : 0.9987) FLAG polypeptide(L) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.D25 1.D25 C Shift Assignments>> C :: 176.982 CA :: 67.192 CB :: 38.212 CG1 :: 30.278 CG2 :: 17.086 CD1 :: 13.859 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 :: 8.372 HA :: 3.658 HB :: 2.006 HG12 :: 0.659 HG13 :: 2.395 HG21 :: 0.945 HG22 :: 0.945 HG23 :: 0.945 HD11 :: 0.789 HD12 :: 0.789 HD13 :: 0.789 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.937 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.952 CA :: 67.313 CB :: 31.749 CG1 :: 22.961 CG2 :: 21.711 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 :: 7.504 HA :: 3.491 HB :: 2.176 HG11 :: 1.173 HG12 :: 1.173 HG13 :: 1.173 HG21 :: 0.938 HG22 :: 0.938 HG23 :: 0.938 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.773 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.72 R 0.16 G 0.1 C Shift Assignments>> C :: 180.762 CA :: 58.349 CB :: 43.121 CG :: 26.76 CD1 :: 25.653 CD2 :: 23.3 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 :: 8.629 HA :: 3.9 HB2 :: 2.12 HB3 :: 0.988 HG :: 1.946 HD11 :: 0.918 HD12 :: 0.918 HD13 :: 0.918 HD21 :: 0.738 HD22 :: 0.738 HD23 :: 0.738 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 :: 117.966 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.M12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.89 I 0.1 HN Overlap>> 1.S91 1.S91 C Shift Assignments>> C :: 176.51 CA :: 60.555 CB :: 33.65 CG :: 31.497 CE :: 15.614 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 :: 8.361 HA :: 3.447 HB2 :: 1.948 HB3 :: 2.286 HG2 :: 1.925 HG3 :: 2.913 HE1 :: 1.628 HE2 :: 1.628 HE3 :: 1.628 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 119.421 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.R13 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.71 K 0.13 G 0.12 L 0.03 HN Overlap>> 1.S2 1.S2 C Shift Assignments>> C :: 178.842 CA :: 60.917 CB :: 29.075 CG :: 27.405 CD :: 42.852 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 :: 8.365 HA :: 4.162 HB2 :: 2.011 HB3 :: 1.822 HG2 :: 1.594 HG3 :: 1.462 HD2 :: 2.783 HD3 :: 2.877 HE :: 11.048(S) 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 :: 116.705 NE :: 85.242 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.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 R 0.43 M 0.01 G 0.01 C Shift Assignments>> C :: 181.292 CA :: 60.066 CB :: 32.346 CG :: 26.66 CD :: 29.445 CE :: 41.753 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.066 HA :: 4.127 HB2 :: 1.74 HB3 :: 1.677 HG2 :: 1.424 HG3 :: 1.755 HD2 :: 1.635 HD3 :: 1.601 HE2 :: 2.954 HE3 :: 2.929 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 :: 119.058 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.152 CA :: 61.885 CB :: 62.914 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.721 HA :: 4.153 HB2 :: 3.958 HB3 :: 4.091 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.336 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 K 0.15 M 0.14 Q 0.07 I 0.04 C Shift Assignments>> C :: 174.477 CA :: 54.862 CB :: 29.845 CG :: 36.342 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 :: 6.965 HA :: 4.207 HB2 :: 1.791 HB3 :: 2.524 HG2 :: 2.543 HG3 :: 2.084 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 :: 116.672 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 H 0.27 W 0.14 C Shift Assignments>> C :: 174.738 CA :: 59.211 CB :: 34.573 CD1 :: 133.274 CE1 :: 118.306 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 :: 7.46 HA :: 4.048 HB2 :: 3.254 HB3 :: 3.295 HD1 :: 7.103 HD2 :: 7.103 HE1 :: 6.886 HE2 :: 6.886 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 :: 114.792 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.19 A 0.03 R 0.03 C Shift Assignments>> C :: 177.934 CA :: 53.106 CB :: 45.239 CG :: 26.16 CD1 :: 27.489 CD2 :: 23.438 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 :: 7.765 HA :: 5.176 HB2 :: 1.511 HB3 :: 1.764 HG :: 1.831 HD11 :: 0.96 HD12 :: 0.96 HD13 :: 0.96 HD21 :: 0.917 HD22 :: 0.917 HD23 :: 0.917 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 :: 116.895 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 175.249 CA :: 57.006 CB :: 65.616 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.416 HA :: 4.604 HB2 :: 4.08 HB3 :: 4.109 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 :: 120.594 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.68 G 0.19 K 0.11 C Shift Assignments>> C :: 178.074 CA :: 61.291 CB :: 30.309 CG :: 27.899 CD :: 43.236 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 :: 9.716 HA :: 3.746 HB2 :: 1.76 HB3 :: 2.07 HG2 :: 1.364 HG3 :: 1.529 HD2 :: 2.556 HD3 :: 2.634 HE :: 7.391 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 :: 123.757 NE :: 84.196 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.Q21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.78 E 0.21 C Shift Assignments>> C :: 177.652 CA :: 59.102 CB :: 28.493 CG :: 33.577 CD :: 179.545 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 :: 8.886 HA :: 4.084 HB2 :: 1.973 HB3 :: 2.209 HG2 :: 2.277 HG3 :: 2.344 HE21 :: 7.62 HE22 :: 6.706 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 :: 118.378 NE2 :: 114.282 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.77 Q 0.22 C Shift Assignments>> C :: 179.56 CA :: 59.063 CB :: 29.685 CG :: 35.851 CD :: 180.372 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 :: 8.046 HA :: 4.248 HB2 :: 2.065 HB3 :: 2.477 HG2 :: 2.398 HG3 :: 2.31 HE21 :: 6.922 HE22 :: 7.583 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 :: 118.035 NE2 :: 111.432 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 L 0.44 R 0.06 C Shift Assignments>> C :: 179.027 CA :: 58.127 CB :: 41.363 CD1 :: 26.603 CD2 :: 25.847 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 :: 8.412 HA :: 4.229 HB2 :: 2.161 HB3 :: 1.289 HG :: 1.567 HD11 :: 0.874 HD12 :: 0.874 HD13 :: 0.874 HD21 :: 0.803 HD22 :: 0.803 HD23 :: 0.803 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 :: 120.239 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 A 0.24 I 0.07 C Shift Assignments>> C :: 179.76 CA :: 55.9 CB :: 17.87 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.522 HA :: 4.253 HB1 :: 1.716 HB2 :: 1.716 HB3 :: 1.716 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.024 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.24 L 0.13 D 0.12 K 0.11 I 0.06 N 0.02 R 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 176.715 CA :: 57.237 CB :: 40.406 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 :: 8.442 HA :: 4.397 HB2 :: 2.77 HB3 :: 2.827 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 :: 118.975 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.39 L 0.32 R 0.27 C Shift Assignments>> C :: 178.512 CA :: 57.519 CB :: 44.281 CG :: 27.095 CD1 :: 24.705 CD2 :: 27.381 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 :: 8.124 HA :: 4.286 HB2 :: 1.985 HB3 :: 1.781 HG :: 1.879 HD11 :: 1.01 HD12 :: 1.01 HD13 :: 1.01 HD21 :: 1.01 HD22 :: 1.01 HD23 :: 1.01 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.833 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.182 CA :: 62.474 CB :: 71.949 CG2 :: 22.959 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 :: 7.752 HA :: 4.447 HB :: 4.115 HG21 :: 1.348 HG22 :: 1.348 HG23 :: 1.348 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 :: 104.217 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.07 R 0.01 C Shift Assignments>> C :: 174.027 CA :: 45.862 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.175 HA2 :: 4.212 HA3 :: 3.838 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.195 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 173.343 CA :: 59.767 CB :: 33.108 CG1 :: 21.317 CG2 :: 21.796 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 :: 7.709 HA :: 4.325 HB :: 1.899 HG11 :: 0.984 HG12 :: 0.984 HG13 :: 0.984 HG21 :: 0.937 HG22 :: 0.937 HG23 :: 0.937 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.65 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.456 CA :: 63.075 CB :: 32.614 CG :: 28.09 CD :: 50.907 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 :: 4.334 HB2 :: 1.906 HB3 :: 2.471 HG2 :: 2.052 HG3 :: 2.143 HD2 :: 3.053 HD3 :: 3.502 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.Y31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 178.125 CA :: 62.861 CB :: 39.167 CD1 :: 132.808 CE1 :: 118.296 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 :: 9.13 HA :: 3.655 HB2 :: 3.085 HB3 :: 2.913 HD1 :: 6.793 HD2 :: 6.793 HE1 :: 6.801 HE2 :: 6.801 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 :: 125.293 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 175.84 CA :: 46.871 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.357 HA2 :: 3.825 HA3 :: 3.589 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.105 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.23 CA :: 65.698 CB :: 68.109 CG2 :: 22.223 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 :: 6.893 HA :: 3.638 HB :: 3.867 HG21 :: 0.834 HG22 :: 0.834 HG23 :: 0.834 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 :: 117.939 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.06 C Shift Assignments>> C :: 178.929 CA :: 57.943 CB :: 41.429 CG :: 26.913 CD1 :: 24.446 CD2 :: 24.922 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 :: 8.148 HA :: 3.722 HB2 :: 1.457 HB3 :: 1.338 HG :: 1.473 HD11 :: 0.893 HD12 :: 0.893 HD13 :: 0.893 HD21 :: 0.844 HD22 :: 0.844 HD23 :: 0.844 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 :: 121.132 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.647 CA :: 62.191 CB :: 62.221 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.132 HA :: 3.756 HB2 :: 3.864 HB3 :: 3.694 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 :: 113.936 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Y36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.64 Y 0.33 H 0.01 C Shift Assignments>> C :: 179.122 CA :: 59.77 CB :: 36.595 CD1 :: 130.262 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 :: 7.345 HA :: 4.415 HB2 :: 3.025 HB3 :: 3.241 HD1 :: 7.448 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 123.563 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Y37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.93 H 0.06 HN Overlap>> 1.T62 1.T62 C Shift Assignments>> C :: 180.287 CA :: 56.923 CB :: 36.541 CD1 :: 130.962 CD2 :: 131.721 CE1 :: 118.497 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 :: 8.111 HA :: 5.105 HB2 :: 3.046 HB3 :: 3.257 HD1 :: 6.825 HD2 :: 7.02 HE1 :: 6.622 HE2 :: 6.622 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 :: 119.249 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 E 0.3 M 0.01 K 0.01 C Shift Assignments>> C :: 176.927 CA :: 60.268 CB :: 29.989 CG :: 38.003 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 :: 8.683 HA :: 4.054 HB2 :: 1.864 HB3 :: 2.094 HG2 :: 2.647 HG3 :: 1.993 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.618 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.743 CA :: 58.366 CB :: 64.393 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.869 HA :: 4.671 HB2 :: 4.162 HB3 :: 4.033 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 :: 111.076 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.296 CA :: 45.623 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.64 HA2 :: 4.008 HA3 :: 4.354 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.272 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.62 K 0.31 G 0.05 C Shift Assignments>> C :: 176.111 CA :: 57.768 CB :: 31.271 CG :: 27.273 CD :: 42.92 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 :: 8.149 HA :: 4.17 HB2 :: 1.501 HB3 :: 1.659 HG2 :: 1.504 HG3 :: 1.694 HD2 :: 2.88 HD3 :: 2.777 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.559 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.S42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 173.106 CA :: 56.906 CB :: 65.774 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.443 HA :: 4.78 HB2 :: 3.902 HB3 :: 3.798 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 110.385 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.286 CA :: 59.811 CB :: 70.333 CG2 :: 21.508 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 :: 9.066 HA :: 4.697 HB :: 4.074 HG21 :: 1.351 HG22 :: 1.351 HG23 :: 1.351 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 :: 121.589 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.P44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 60.93 CB :: 29.786 CG :: 26.521 CD :: 50.835 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>> HB2 :: 1.407 HB3 :: 1.046 HG2 :: 1.753 HG3 :: 0.993 HD2 :: 3.41 HD3 :: 3.595 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.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.12 CB :: 33.052 CG :: 27.948 CD :: 51.616 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 :: 4.667 HB2 :: 2.49 HB3 :: 2.339 HG2 :: 2.226 HG3 :: 2.262 HD2 :: 3.548 HD3 :: 4.156 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.T46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.845 CA :: 68.855 CB :: 68.501 CG2 :: 22.002 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 :: 8.274 HA :: 3.765 HB :: 3.882 HG21 :: 1.264 HG22 :: 1.264 HG23 :: 1.264 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 :: 118.136 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.32 F 0.22 E 0.17 I 0.09 N 0.07 D 0.05 M 0.02 L 0.02 C Shift Assignments>> C :: 177.937 CA :: 56.905 CB :: 37.963 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 :: 8.632 HA :: 4.248 HB2 :: 2.64 HB3 :: 2.682 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 :: 116.746 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.74 CA :: 65.793 CB :: 31.873 CG1 :: 22.556 CG2 :: 21.019 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 :: 7.005 HA :: 3.781 HB :: 1.955 HG11 :: 1.118 HG12 :: 1.118 HG13 :: 1.118 HG21 :: 1.086 HG22 :: 1.086 HG23 :: 1.086 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 :: 122.919 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.M49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.79 A 0.14 I 0.04 C Shift Assignments>> C :: 179.185 CA :: 56.006 CB :: 31.782 CE :: 16.574 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.421 HE1 :: 2.052 HE2 :: 2.052 HE3 :: 2.052 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 :: 117.945 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.M50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.93 I 0.06 HN Overlap>> 1.H93 1.H93 C Shift Assignments>> C :: 176.697 CA :: 60.54 CB :: 32.706 CG :: 33.364 CE :: 17.913 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 :: 8.446 HA :: 3.848 HB2 :: 2.174 HB3 :: 2.128 HG2 :: 2.779 HG3 :: 2.206 HE1 :: 1.79 HE2 :: 1.79 HE3 :: 1.79 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 :: 118.629 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.N51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.77 D 0.22 C Shift Assignments>> C :: 178.164 CA :: 56.193 CB :: 37.877 CG :: 175.631 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 :: 7.486 HA :: 4.339 HB2 :: 3.024 HB3 :: 2.992 HD21 :: 6.964 HD22 :: 7.29 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.261 ND2 :: 110.249 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.614 CA :: 66.421 CB :: 37.933 CG1 :: 28.77 CG2 :: 16.008 CD1 :: 12.316 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 :: 7.848 HA :: 3.555 HB :: 1.841 HG12 :: 0.762 HG13 :: 1.986 HG21 :: 0.442 HG22 :: 0.442 HG23 :: 0.442 HD11 :: 0.74 HD12 :: 0.74 HD13 :: 0.74 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.125 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 A 0.16 R 0.13 HN Overlap>> 1.S94 1.S94 C Shift Assignments>> C :: 176.591 CA :: 57.558 CB :: 40.308 CG :: 27.389 CD1 :: 21.36 CD2 :: 26.28 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 :: 8.292 HA :: 4.021 HB2 :: 1.829 HB3 :: 1.513 HG :: 1.456 HD11 :: 0.695 HD12 :: 0.695 HD13 :: 0.695 HD21 :: 0.723 HD22 :: 0.723 HD23 :: 0.723 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 :: 117.115 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.Q54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.51 Q 0.47 C Shift Assignments>> C :: 177.335 CA :: 56.663 CB :: 28.123 CG :: 35.37 CD :: 180.161 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 :: 8.009 HA :: 4.018 HB2 :: 2.048 HB3 :: 2.316 HG2 :: 2.777 HG3 :: 2.362 HE21 :: 7.427 HE22 :: 6.695 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 :: 114.12 NE2 :: 108.927 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.T55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.867 CA :: 62.205 CB :: 68.834 CG2 :: 22.57 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 :: 7.714 HA :: 4.368 HB :: 4.009 HG21 :: 1.302 HG22 :: 1.302 HG23 :: 1.302 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 :: 121.854 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.P56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.97 I 0.01 C Shift Assignments>> C :: 178.135 CA :: 66.325 CB :: 32.076 CG :: 27.865 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 :: 4.294 HB2 :: 1.959 HB3 :: 2.398 HG2 :: 2.133 HG3 :: 2.585 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.Q57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.62 E 0.37 C Shift Assignments>> C :: 175.529 CA :: 58.892 CB :: 28.261 CG :: 34.435 CD :: 180.06 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 :: 8.809 HA :: 3.957 HB2 :: 1.509 HB3 :: 1.616 HG2 :: 2.043 HG3 :: 2.085 HE21 :: 7.965 HE22 :: 6.499 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 :: 114.908 NE2 :: 109.59 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.F58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.58 Y 0.41 C Shift Assignments>> C :: 176.82 CA :: 57.156 CB :: 39.912 CD1 :: 131.355 CE1 :: 129.995 CZ :: 128.336 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 :: 8.219 HA :: 4.949 HB2 :: 3.507 HB3 :: 3.342 HD1 :: 7.381 HD2 :: 7.381 HE1 :: 7.011 HE2 :: 7.011 HZ :: 6.978 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 :: 113.467 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.T59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 178.19 CA :: 66.264 CB :: 68.979 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 :: 7.666 HA :: 4.269 HB :: 4.284 HG21 :: 1.224 HG22 :: 1.224 HG23 :: 1.224 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 :: 118.542 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K60 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.44 M 0.39 A 0.09 K 0.06 C Shift Assignments>> C :: 173.98 CA :: 57.084 CB :: 31.515 CG :: 20.831 CD :: 29.298 CE :: 41.54 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 :: 8.264 HA :: 4.445 HB2 :: 1.538 HB3 :: 2.106 HG2 :: -0.424(S) HG3 :: 0.587 HD2 :: 1.259 HD3 :: 1.316 HE2 :: 2.59 HE3 :: 2.924 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 :: 119.722 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Y61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 F 0.35 C Shift Assignments>> C :: 176.678 CA :: 56.195 CB :: 39.097 CD1 :: 133.29 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 :: 7.947 HA :: 5.709 HB2 :: 3.934 HB3 :: 3.284 HD1 :: 7.233 HE1 :: 7.125 HE2 :: 7.125 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 :: 118.785 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.T62 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 1.Y37 1.Y37 C Shift Assignments>> C :: 175.771 CA :: 69.623(A) CB :: 68.451 CG2 :: 21.878 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 :: 8.104 HA :: 3.888 HB :: 4.192 HG21 :: 1.136 HG22 :: 1.136 HG23 :: 1.136 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.285 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 R 0.03 G 0.01 C Shift Assignments>> C :: 180.287 CA :: 58.827 CB :: 41.835 CG :: 26.393 CD1 :: 23.908 CD2 :: 24.566 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 :: 8.844 HA :: 3.881 HB2 :: 1.398 HB3 :: 1.93 HG :: 1.53 HD11 :: 0.782 HD12 :: 0.782 HD13 :: 0.782 HD21 :: 0.651 HD22 :: 0.651 HD23 :: 0.651 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 :: 122.475 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.W64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 178.647 CA :: 62.065 CB :: 27.569 CD1 :: 126.36 CE3 :: 121.065 CZ2 :: 114.49 CZ3 :: 120.978 CH2 :: 124.242 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 :: 10.243 HA :: 4.064 HB2 :: 3.455 HB3 :: 3.044 HD1 :: 6.557 HE1 :: 10.298 HE3 :: 8.053 HZ2 :: 7.424 HZ3 :: 7.117 HH2 :: 7.107 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 :: 128.008 NE1 :: 130.653 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.F65 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 177.587 CA :: 62.579 CB :: 40.004 CD1 :: 132.285 CD2 :: 131.03 CE1 :: 131.87 CE2 :: 131.837 CZ :: 129.637 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 :: 9.673 HA :: 2.819 HB2 :: 3.215 HB3 :: 3.495 HD1 :: 7.144 HD2 :: 7.129 HE1 :: 7.299 HE2 :: 7.43 HZ :: 7.256 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.41 Ave N Shift Values>> N :: 120.69(4.18) SRO Rule Breaks>> (HA > HB2 : 0.9952) (HA > HB3 : 0.9955) FLAG polypeptide(L) 1.M66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.26 V 0.11 K 0.02 C Shift Assignments>> C :: 178.029 CA :: 55.257 CB :: 32.31 CE :: 21.031 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 :: 8.208 HA :: 4.715 HB2 :: 2.072 HB3 :: 2.151 HE1 :: 1.412 HE2 :: 1.412 HE3 :: 1.412 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 :: 109.176 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.345 CA :: 61.833 CB :: 72.469 CG2 :: 21.644 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 :: 8.23 HA :: 4.616 HB :: 4.367 HG21 :: 1.124 HG22 :: 1.124 HG23 :: 1.124 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 :: 105.014 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 Y 0.24 F 0.17 D 0.13 E 0.09 I 0.03 L 0.03 M 0.02 C Shift Assignments>> C :: 172.649 CA :: 55.398 CB :: 38.211 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 :: 8.213 HA :: 4.165 HB2 :: 3.086 HB3 :: 3.134 HD21 :: 7.697 HD22 :: 7.022 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 :: 116.57 ND2 :: 116.2 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Q69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.67 E 0.32 C Shift Assignments>> C :: 173.092 CA :: 54.626 CB :: 31.433 CG :: 33.672 CD :: 180.642 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 :: 7.389 HA :: 4.79 HB2 :: 1.745 HB3 :: 2.159 HG2 :: 2.358 HG3 :: 2.654 HE21 :: 6.798 HE22 :: 7.39 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 :: 117.711 NE2 :: 110.208 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 G 0.11 A 0.01 C Shift Assignments>> C :: 175.702 CA :: 59.765 CB :: 42.404 CG1 :: 24.869 CG2 :: 18.606 CD1 :: 14.216 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 :: 7.988 HA :: 4.565 HB :: 2.098 HG12 :: 1.178 HG13 :: 1.351 HG21 :: 0.746 HG22 :: 0.746 HG23 :: 0.746 HD11 :: 0.904 HD12 :: 0.904 HD13 :: 0.904 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 :: 106.774 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 M 0.13 C Shift Assignments>> CA :: 50.887 CB :: 18.091 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.626 HA :: 4.897 HB1 :: 1.33 HB2 :: 1.33 HB3 :: 1.33 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.372 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 179.312 CA :: 65.825 CB :: 31.914 CG :: 27.835 CD :: 50.373 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 :: 3.952 HB2 :: 2.063 HB3 :: 2.375 HG2 :: 2.06 HG3 :: 2.23 HD2 :: 3.96 HD3 :: 3.543 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.E73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.18 R 0.17 W 0.13 K 0.12 Q 0.11 E 0.09 H 0.08 L 0.05 C Shift Assignments>> C :: 177.423 CA :: 59.143 CB :: 27.832 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 :: 9.867 HA :: 4.245 HB2 :: 2.012 HB3 :: 2.129 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 :: 120.482 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 :: 174.22 CA :: 57.487 CB :: 63.778 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.84 HA :: 4.827 HB2 :: 3.542 HB3 :: 4.184 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 :: 114.506 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 173.431 CA :: 45.616 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.949 HA2 :: 3.689 HA3 :: 4.131 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.689 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Q76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 K 0.37 M 0.14 Q 0.05 C Shift Assignments>> C :: 175.479 CA :: 53.572 CB :: 28.703 CG :: 31.091 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 :: 7.154 HA :: 5.075 HB2 :: 1.786 HB3 :: 2.431 HE21 :: 7.2 HE22 :: 7.778 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 :: 119.202 NE2 :: 115.567 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 G 0.08 A 0.02 C Shift Assignments>> C :: 174.083 CA :: 59.357 CB :: 42.354 CG1 :: 25.084 CG2 :: 17.892 CD1 :: 14.339 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 :: 8.448 HA :: 4.666 HB :: 2.088 HG12 :: 0.606 HG13 :: 0.606 HG21 :: 0.776 HG22 :: 0.776 HG23 :: 0.776 HD11 :: 0.767 HD12 :: 0.767 HD13 :: 0.767 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.07 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A78 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.76 A 0.22 M 0.01 C Shift Assignments>> C :: 175.905 CA :: 47.7 CB :: 18.34 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.046 HA :: 4.175 HB1 :: 0.489(S) HB2 :: 0.489(S) HB3 :: 0.489(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.733 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P79 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.9 G 0.09 C Shift Assignments>> C :: 178.274 CA :: 62.394 CB :: 30.908 CG :: 27.843 CD :: 48.328 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 :: 4.101 HB2 :: 1.199 HB3 :: 1.504 HG2 :: 0.827 HG3 :: 0.3(S) HD2 :: 1.044(S) HD3 :: 1.99(S) 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.A80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.39 I 0.03 V 0.01 C Shift Assignments>> C :: 179.305 CA :: 55.207 CB :: 18.664 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.217 HA :: 4.001 HB1 :: 1.462 HB2 :: 1.462 HB3 :: 1.462 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.347 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.73 R 0.16 A 0.08 G 0.02 C Shift Assignments>> C :: 176.756 CA :: 55.432 CB :: 42.074 CG :: 27.187 CD1 :: 22.402 CD2 :: 25.416 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 :: 7.48 HA :: 4.013 HB2 :: 1.285 HB3 :: 1.561 HG :: 1.64 HD11 :: 0.847 HD12 :: 0.847 HD13 :: 0.847 HD21 :: 0.822 HD22 :: 0.822 HD23 :: 0.822 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 :: 112.781 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.2 C Shift Assignments>> C :: 176.689 CA :: 52.406 CB :: 18.944 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.671 HA :: 4.192 HB1 :: 1.268 HB2 :: 1.268 HB3 :: 1.268 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.154 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.H83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.53 W 0.46 C Shift Assignments>> C :: 174.377 CA :: 55.749 CB :: 27.923 CD2 :: 120.086 CE1 :: 136.745 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.799 HA :: 4.457 HB2 :: 3.202 HB3 :: 3.116 HD2 :: 7.15 HE1 :: 8.377 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 :: 115.768 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.F84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 Y 0.28 I 0.15 K 0.08 L 0.06 D 0.03 R 0.01 C Shift Assignments>> CA :: 58.982 CB :: 40.42 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 :: 8.614 HA :: 4.463 HB2 :: 2.974 HB3 :: 2.842 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.523 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.G85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.1 R 0.04 C Shift Assignments>> C :: 173.866 CA :: 45.278 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.351 HA2 :: 3.931 HA3 :: 3.747 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.347 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Q86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.57 E 0.42 C Shift Assignments>> C :: 175.677 CA :: 55.811 CB :: 29.594 CG :: 33.801 CD :: 181.189 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 :: 8.082 HA :: 4.388 HB2 :: 2 HB3 :: 2.144 HG2 :: 2.346 HG3 :: 2.382 HE21 :: 6.834 HE22 :: 7.515 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 :: 119.566 NE2 :: 111.593 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.38 C Shift Assignments>> C :: 175.053 CA :: 53.476 CB :: 39.008 CG :: 177.049 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 :: 8.538 HA :: 4.735 HB2 :: 2.879 HB3 :: 2.784 HD21 :: 7.585 HD22 :: 6.918 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 :: 119.834 ND2 :: 112.28 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 0.55 M 0.16 K 0.12 Q 0.07 I 0.07 C Shift Assignments>> C :: 176.638 CA :: 56.809 CB :: 30.304 CG :: 36.219 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 :: 8.448 HA :: 4.391 HB2 :: 1.968 HB3 :: 2.11 HG2 :: 2.283 HG3 :: 2.389 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 :: 121.266 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.665 CA :: 62.054 CB :: 69.734 CG2 :: 22.1 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 :: 8.273 HA :: 4.425 HB :: 4.287 HG21 :: 1.222 HG22 :: 1.222 HG23 :: 1.222 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 :: 114.939 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.283 CA :: 61.718 CB :: 69.821 CG2 :: 21.298 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 :: 8.118 HA :: 4.424 HB :: 4.3 HG21 :: 1.233 HG22 :: 1.233 HG23 :: 1.233 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 :: 115.98 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.S91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.M12 1.M12 C Shift Assignments>> C :: 172.743 CA :: 56.341 CB :: 63.419 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.302 HA :: 4.801 HB2 :: 3.875 HB3 :: 3.858 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 :: 119.482 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.422 CB :: 32.003 CG :: 27.231 CD :: 50.769 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 :: 4.455 HB2 :: 2.282 HB3 :: 1.856 HG2 :: 1.916 HG3 :: 2.012 HD2 :: 3.727 HD3 :: 3.816 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.H93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.51 W 0.48 HN Overlap>> 1.M50 1.M50 C Shift Assignments>> CA :: 55.641 CB :: 29.609 CD2 :: 120.146 CE1 :: 137.079 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 :: 8.43 HA :: 4.741 HB2 :: 3.269 HB3 :: 3.187 HD2 :: 7.245 HE1 :: 8.449 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.71 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.S94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.L53 1.L53 C Shift Assignments>> C :: 175.006 CA :: 58.644 CB :: 63.771 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.308 HA :: 4.472 HB2 :: 3.936 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) N Shift Assignments>> N :: 117.062 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 R 0.03 C Shift Assignments>> C :: 174.008 CA :: 45.39 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.522 HA2 :: 4.022 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.139 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Q96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.3 M 0.14 E 0.14 R 0.05 C Shift Assignments>> C :: 175.878 CA :: 55.83 CB :: 29.649 CG :: 33.674 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 :: 8.166 HA :: 4.398 HB2 :: 2.038 HB3 :: 2.051 HE21 :: 6.927 HE22 :: 7.441 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 :: 119.825 NE2 :: 111.72 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.79 M 0.14 G 0.04 C Shift Assignments>> C :: 176.679 CA :: 56.428 CB :: 33.036 CG :: 29.099 CD :: 24.805 CE :: 42.207 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 :: 8.467 HA :: 4.462 HB2 :: 1.909 HB3 :: 1.835 HG2 :: 1.723 HG3 :: 1.723 HD2 :: 1.441 HD3 :: 1.441 HE2 :: 2.567 HE3 :: 2.78 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 :: 123.23 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.T98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.068 CA :: 61.706 CB :: 69.822 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 :: 8.221 HA :: 4.427 HB :: 4.273 HG21 :: 1.228 HG22 :: 1.228 HG23 :: 1.228 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 :: 115.382 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.91 L 0.06 C Shift Assignments>> C :: 178.846 CA :: 46.235 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8 HA2 :: 3.81 HA3 :: 3.81 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.395 Ave N Shift Values>> N :: 109.91(4.29) ########################################################################### Overall Results: #Consistent: 92 #Clerical: 0 #Suspicious: 5 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 99 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 97 #Suspicious: 2 C Shift Results: #Consistent: 421 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 658 #Duplicate: 0 #Unknown: 0 #Suspicious: 11 #Anomalous: 1 N Shift Results: #Consistent: 106 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K8 HD2 = 0.103(A), Expected = 1.61, Std = 0.2500, ChiSquare = 1.6600e-09 1.K8 HD3 = 0.676(S), Expected = 1.61, Std = 0.2500, ChiSquare = 1.8697e-04 1.K8 HE2 = 1.57(S), Expected = 2.93, Std = 0.2000, ChiSquare = 1.0462e-11 1.K8 HE3 = 2.18(S), Expected = 2.93, Std = 0.2000, ChiSquare = 1.7683e-04 1.K8 SRO Rule Break>> HE2 > HB2 : 0.997029997029997 1.K8 SRO Rule Break>> HE2 > HB3 : 0.995656220912194 1.K8 SRO Rule Break>> HE2 > HG2 : 0.998788612961841 1.K8 SRO Rule Break>> HE2 > HG3 : 0.998688524590164 1.R13 HE = 11.048(S), Expected = 7.32, Std = 0.5200, ChiSquare = 7.5420e-13 1.K60 HG2 = -0.424(S), Expected = 1.38, Std = 0.2700, ChiSquare = 2.3654e-11 1.T62 CA = 69.623(A), Expected = 62.15, Std = 2.7200, ChiSquare = 6.0065e-03 1.F65 SRO Rule Break>> HA > HB2 : 0.995201919232307 1.F65 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.A78 HB1 = 0.489(S), Expected = 1.38, Std = 0.2500, ChiSquare = 3.6525e-04 1.A78 HB2 = 0.489(S), Expected = 1.38, Std = 0.2500, ChiSquare = 3.6525e-04 1.A78 HB3 = 0.489(S), Expected = 1.38, Std = 0.2500, ChiSquare = 3.6525e-04 1.P79 HG3 = 0.3(S), Expected = 1.92, Std = 0.3700, ChiSquare = 1.1957e-05 1.P79 HD2 = 1.044(S), Expected = 3.64, Std = 0.3600, ChiSquare = 5.5497e-13 1.P79 HD3 = 1.99(S), Expected = 3.63, Std = 0.4000, ChiSquare = 4.1315e-05