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.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.37 A 0.16 HN Overlap>> 1.E88 1.E88 C Shift Assignments>> C :: 174.622 CA :: 55.17 CB :: 33.232 CG :: 31.54 CE :: 16.93 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 :: 8.383 HA :: 4.396 HB2 :: 1.934 HB3 :: 1.918 HG2 :: 2.469 HG3 :: 2.418 HE1 :: 2.03 HE2 :: 2.03 HE3 :: 2.03 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 :: 122.564 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.14 C 0.02 HN Overlap>> 1.A84 1.A84 C Shift Assignments>> C :: 176.536 CA :: 51.634 CB :: 19.439 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.084 HA :: 4.423 HB1 :: 1.299 HB2 :: 1.299 HB3 :: 1.299 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.284 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Y6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.25 C 0.19 I 0.08 D 0.07 L 0.06 K 0.02 N 0.02 E 0.01 C Shift Assignments>> C :: 175.433 CA :: 57.701 CB :: 39.701 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 :: 8.406 HA :: 4.312 HB2 :: 2.679 HB3 :: 2.973 HD1 :: 6.652 HD2 :: 6.652 HE1 :: 6.986 HE2 :: 6.986 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 :: 120.887 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.F7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 Y 0.18 C 0.15 D 0.13 L 0.12 K 0.1 I 0.03 N 0.02 R 0.01 C Shift Assignments>> C :: 173.812 CA :: 56.853 CB :: 40.541 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 :: 8.703 HA :: 4.645 HB2 :: 3.073 HB3 :: 3.174 HD1 :: 7.018 HD2 :: 7.018 HE1 :: 7.372 HE2 :: 7.372 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.295 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 G 0.26 C 0.18 R 0.06 A 0.01 C Shift Assignments>> C :: 174.927 CA :: 53.544 CB :: 44.201 CG :: 27.053 CD1 :: 26.172 CD2 :: 23.736 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 :: 8.255 HA :: 4.985 HB2 :: 1.276 HB3 :: 1.733 HG :: 1.185 HD11 :: 0.711 HD12 :: 0.711 HD13 :: 0.711 HD21 :: 0.521 HD22 :: 0.521 HD23 :: 0.521 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 :: 124.516 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.07 C 0.06 R 0.01 D 0.01 C Shift Assignments>> C :: 173.216 CA :: 52.278 CB :: 45.326 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 :: 9.047 HA :: 5.089 HB2 :: 2.68 HB3 :: 2.705 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 :: 126.171 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.27 C 0.12 G 0.08 K 0.05 D 0.05 F 0.05 Y 0.03 HN Overlap>> 1.R13 1.R13 C Shift Assignments>> C :: 175.218 CA :: 56.243 CB :: 43.638 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 :: 8.891 HA :: 4.545 HB2 :: 2.699 HB3 :: 2.724 HD1 :: 6.367 HD2 :: 6.367 HE1 :: 6.708 HE2 :: 6.708 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.178 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 G 0.25 R 0.19 C 0.12 D 0.06 F 0.02 Y 0.01 K 0.01 C Shift Assignments>> C :: 177.157 CA :: 54.315 CB :: 44.201 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 :: 8.124 HA :: 4.551 HB2 :: 2.6 HB3 :: 2.55 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 :: 123.305 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.3 I 0.24 K 0.06 Q 0.02 M 0.02 C Shift Assignments>> C :: 178.88 CA :: 60.365 CB :: 29.67 CG :: 36.044 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 :: 9.197 HA :: 4.016 HB2 :: 2.125 HB3 :: 2.222 HG2 :: 2.425 HG3 :: 2.36 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 127.082 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 G 0.08 K 0.07 HN Overlap>> 1.F10 1.F10 C Shift Assignments>> C :: 179.273 CA :: 58.924 CB :: 30.138 CG :: 27.325 CD :: 43.357 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 :: 8.949 HA :: 4.097 HB2 :: 1.96 HB3 :: 1.936 HG2 :: 1.776 HG3 :: 1.699 HD2 :: 3.386 HD3 :: 3.177 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.265 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.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.35 C 0.02 HN Overlap>> 1.K46 1.K46 C Shift Assignments>> C :: 179.564 CA :: 53.705 CB :: 18.325 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.451 HA :: 4.685 HB1 :: 1.419 HB2 :: 1.419 HB3 :: 1.419 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.421 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.39 A 0.02 R 0.02 C Shift Assignments>> C :: 178.55 CA :: 57.139 CB :: 41.103 CG :: 26.481 CD1 :: 25.135 CD2 :: 22.198 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 :: 8.683 HA :: 3.877 HB2 :: 1.894 HB3 :: 1.293 HG :: 1.404 HD11 :: 0.768 HD12 :: 0.768 HD13 :: 0.768 HD21 :: 0.323 HD22 :: 0.323 HD23 :: 0.323 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 :: 120.118 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.39 R 0.16 M 0.01 C Shift Assignments>> C :: 179.678 CA :: 59.7 CB :: 32.388 CG :: 25.634 CD :: 29.2 CE :: 41.669 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 :: 7.345 HA :: 3.995 HB2 :: 2.026 HB3 :: 1.974 HG2 :: 1.738 HG3 :: 1.459 HD2 :: 1.746 HD3 :: 1.746 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 :: 117.725 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.33 I 0.16 K 0.09 Q 0.04 M 0.02 C Shift Assignments>> C :: 179.589 CA :: 58.841 CB :: 29.298 CG :: 36.174 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 :: 7.453 HA :: 4.016 HB2 :: 2.614 HB3 :: 2.298 HG2 :: 2.644 HG3 :: 2.531 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.019 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.W18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 C 0.15 E 0.12 R 0.1 I 0.1 H 0.07 V 0.07 Q 0.06 K 0.05 M 0.03 P 0.01 C Shift Assignments>> C :: 178.36 CA :: 59.938 CB :: 30.241 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.081 HA :: 4.174 HB2 :: 3.614 HB3 :: 3.328 HD1 :: 6.721 HE1 :: 10.191 HE3 :: 7.485 HZ3 :: 6.399 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 :: 122.628 NE1 :: 130.042 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.37 K 0.13 G 0.07 HN Overlap>> 1.T24 1.T24 C Shift Assignments>> C :: 177.03 CA :: 58.516 CB :: 30.3 CG :: 28.45 CD :: 43.357 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 :: 8.197 HA :: 3.863 HB2 :: 1.895 HB3 :: 1.974 HG2 :: 1.997 HG3 :: 1.773 HD2 :: 3.161 HD3 :: 3.161 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 115.582 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.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.17 M 0.03 C Shift Assignments>> C :: 177.043 CA :: 56.27 CB :: 32.3 CG :: 25.075 CD :: 29.294 CE :: 41.8 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 :: 7.308 HA :: 4.238 HB2 :: 2.062 HB3 :: 1.931 HG2 :: 1.532 HG3 :: 1.532 HD2 :: 1.73 HD3 :: 1.73 HE2 :: 2.99 HE3 :: 2.99 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.689 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.38 C 0.32 G 0.14 R 0.09 A 0.06 C Shift Assignments>> C :: 177.676 CA :: 54.567 CB :: 43.357 CG :: 25.443 CD1 :: 22.907 CD2 :: 26.587 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 6.998 HA :: 4.026 HB2 :: 1.034 HB3 :: 1.472 HG :: 1.993 HD11 :: 0.558 HD12 :: 0.558 HD13 :: 0.558 HD21 :: 0.453 HD22 :: 0.453 HD23 :: 0.453 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 :: 118.778 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> C :: 174.813 CA :: 45.045 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.37 HA2 :: 4.064 HA3 :: 3.845 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.49 Ave N Shift Values>> N :: 109.91(4.29) 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>> CA :: 58.981 CB :: 63.045 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.675 HA :: 4.288 HB2 :: 3.892 HB3 :: 3.848 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 :: 117.877 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 HN Overlap>> 1.R19 1.R19 C Shift Assignments>> C :: 176.51 CA :: 65.858 CB :: 67.941 CG2 :: 21.7 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 :: 8.216 HA :: 3.983 HB :: 4.174 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 :: 115.68 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 177.613 CA :: 65.577 CB :: 31.544 CG1 :: 21.981 CG2 :: 21.076 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 :: 7.143 HA :: 3.545 HB :: 1.622 HG11 :: 0.729 HG12 :: 0.729 HG13 :: 0.729 HG21 :: 0.229 HG22 :: 0.229 HG23 :: 0.229 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 :: 122.443 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.4 R 0.39 K 0.17 G 0.01 C Shift Assignments>> C :: 177.79 CA :: 59.951 CB :: 29.59 CG :: 28.165 CD :: 42.232 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.84 HA :: 3.156 HB2 :: 1.458 HB3 :: 1.221 HG2 :: 0.117(S) HG3 :: 0.411(S) HD2 :: 2.49 HD3 :: 2.336(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 :: 119.146 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.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.19 K 0.09 Q 0.04 M 0.01 C Shift Assignments>> C :: 179.577 CA :: 59.4 CB :: 29.013 CG :: 36.044 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 :: 8.159 HA :: 3.97 HB2 :: 2.112 HB3 :: 2.172 HG2 :: 2.364 HG3 :: 2.364 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.Q28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.2 E 0.19 K 0.18 M 0.05 I 0.04 R 0.02 C Shift Assignments>> C :: 179.919 CA :: 59.108 CB :: 29.575 CG :: 34.357 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 :: 7.693 HA :: 4.094 HB2 :: 2.26 HB3 :: 2.091 HG2 :: 2.696 HG3 :: 2.434 HE21 :: 7.331 HE22 :: 6.821 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 :: 118.482 NE2 :: 111.125 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 C 0.33 R 0.17 G 0.02 C Shift Assignments>> C :: 178.804 CA :: 57.983 CB :: 42.513 CG :: 27.044 CD1 :: 26.621 CD2 :: 23.373 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 :: 8.441 HA :: 4.096 HB2 :: 2.204 HB3 :: 1.505 HG :: 1.833 HD11 :: 0.809 HD12 :: 0.809 HD13 :: 0.809 HD21 :: 0.847 HD22 :: 0.847 HD23 :: 0.847 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.907 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.4 R 0.13 M 0.01 C Shift Assignments>> C :: 178.056 CA :: 60.233 CB :: 32.103 CG :: 25.356 CD :: 29.294 CE :: 41.669 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 :: 9.233 HA :: 4.076 HB2 :: 2.154 HB3 :: 2.104 HG2 :: 1.712 HG3 :: 1.712 HD2 :: 1.886 HD3 :: 1.886 HE2 :: 2.972 HE3 :: 2.972 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.508 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.38 R 0.17 M 0.01 C Shift Assignments>> C :: 179.539 CA :: 59.596 CB :: 32.4 CG :: 25.356 CD :: 29.294 CE :: 41.951 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 :: 7.698 HA :: 4.056 HB2 :: 1.975 HB3 :: 1.975 HG2 :: 1.488 HG3 :: 1.488 HD2 :: 1.746 HD3 :: 1.746 HE2 :: 3.032 HE3 :: 3.032 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 :: 117.412 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.36 R 0.24 M 0.01 C Shift Assignments>> C :: 179.057 CA :: 57.553 CB :: 32.103 CG :: 25.075 CD :: 27.888 CE :: 41.669 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 :: 7.347 HA :: 4.23 HB2 :: 1.937 HB3 :: 2.073 HG2 :: 1.686 HG3 :: 1.564 HD2 :: 1.76 HD3 :: 1.715 HE2 :: 3.116 HE3 :: 3.031 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.983 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.33 R 0.04 G 0.02 C Shift Assignments>> C :: 177.765 CA :: 57.42 CB :: 42.513 CG :: 26.763 CD1 :: 24.231 CD2 :: 23.615 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 :: 8.663 HA :: 3.844 HB2 :: 1.905 HB3 :: 1.403 HG :: 1.501 HD11 :: 0.584 HD12 :: 0.584 HD13 :: 0.584 HD21 :: 0.461 HD22 :: 0.461 HD23 :: 0.461 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 :: 121.134 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 C Shift Assignments>> C :: 178.639 CA :: 66.702 CB :: 31.544 CG1 :: 22.544 CG2 :: 21.137 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 :: 8.185 HA :: 3.548 HB :: 2.187 HG11 :: 1.116 HG12 :: 1.116 HG13 :: 1.116 HG21 :: 0.979 HG22 :: 0.979 HG23 :: 0.979 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.076 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 I 0.12 K 0.08 M 0.03 Q 0.03 C Shift Assignments>> C :: 179.45 CA :: 58.264 CB :: 29.575 CG :: 36.325 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 :: 7.143 HA :: 4.093 HB2 :: 2.12 HB3 :: 2.242 HG2 :: 2.506 HG3 :: 2.257 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 :: 117.29 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 176.929 CA :: 63.889 CB :: 31.825 CG1 :: 21.419 CG2 :: 20.713 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 :: 7.659 HA :: 3.774 HB :: 2.172 HG11 :: 0.843 HG12 :: 0.843 HG13 :: 0.843 HG21 :: 0.533 HG22 :: 0.533 HG23 :: 0.533 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 :: 118.056 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 L 0.43 A 0.03 HN Overlap>> 1.V75 1.V75 C Shift Assignments>> C :: 177.968 CA :: 57.42 CB :: 40.263 CG :: 26.2 CD1 :: 25.17 CD2 :: 21.663 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 :: 7.679 HA :: 3.619 HB2 :: 1.821 HB3 :: 1.726 HG :: 1.993 HD11 :: 0.878 HD12 :: 0.878 HD13 :: 0.878 HD21 :: 0.504 HD22 :: 0.504 HD23 :: 0.504 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 :: 116.847 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.08 K 0.08 M 0.07 Q 0.04 C Shift Assignments>> C :: 177.853 CA :: 57.9 CB :: 30.138 CG :: 36.2 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 :: 7.238 HA :: 4.295 HB2 :: 2.089 HB3 :: 1.997 HG2 :: 2.26 HG3 :: 2.424 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 :: 113.881 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 0.98 C 0.01 C Shift Assignments>> CA :: 55.553 CB :: 61.92 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.101 HA :: 4.518 HB2 :: 3.82 HB3 :: 3.72 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 :: 109.128 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P40 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 177.879 CA :: 64.705 CB :: 32.669 CG :: 25.358 CD :: 49.822 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 :: 4.363 HB2 :: 1.56 HB3 :: 1.343 HG2 :: 0.911 HG3 :: 0.335(S) HD2 :: 3.359 HD3 :: 2.964 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.R41 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.34 G 0.07 K 0.07 L 0.04 C Shift Assignments>> C :: 174.217 CA :: 56.014 CB :: 29.571 CG :: 27.5 CD :: 43.353 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 :: 8.299 HA :: 3.183 HB2 :: 1.49 HB3 :: 1.224 HG2 :: 1.877 HG3 :: 1.523 HD2 :: 3.329 HD3 :: 3.19 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.121 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) SRO Rule Breaks>> (HA > HD2 : 0.9912) FLAG polypeptide(L) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.39 C Shift Assignments>> C :: 176.295 CA :: 59.389 CB :: 39.138 CG1 :: 26.763 CG2 :: 18.035 CD1 :: 13.262 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 :: 5.995 HA :: 4.177 HB :: 1.738 HG12 :: 1.279 HG13 :: 1.387 HG21 :: 0.955 HG22 :: 0.955 HG23 :: 0.955 HD11 :: 0.876 HD12 :: 0.876 HD13 :: 0.876 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 :: 128.247 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.E43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.25 I 0.19 K 0.11 Q 0.07 M 0.01 C Shift Assignments>> C :: 178.918 CA :: 60.336 CB :: 29.1 CG :: 35.4 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 :: 8.893 HA :: 4.174 HB2 :: 2.14 HB3 :: 2.11 HG2 :: 2.4 HG3 :: 2.4 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 :: 130.055 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 M 0.39 C 0.02 I 0.01 C Shift Assignments>> C :: 178.069 CA :: 54.148 CB :: 18.606 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.851 HA :: 4.222 HB1 :: 1.407 HB2 :: 1.407 HB3 :: 1.407 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.773 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.N45 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.55 D 0.17 C 0.15 Y 0.04 F 0.03 L 0.02 C Shift Assignments>> C :: 174.521 CA :: 51.495 CB :: 38.853 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 :: 8.176 HA :: 5.046 HB2 :: 4.008(S) HB3 :: 2.924 HD21 :: 7.407 HD22 :: 7.098 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 114.425 ND2 :: 111.051 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.4 R 0.14 M 0.03 HN Overlap>> 1.A14 1.A14 C Shift Assignments>> C :: 176.143 CA :: 56.858 CB :: 33.232 CG :: 23.95 CD :: 28.731 CE :: 41.669 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 :: 7.524 HA :: 3.769 HB2 :: 1.771 HB3 :: 1.718 HG2 :: 1.344 HG3 :: 0.935 HD2 :: 1.621 HD3 :: 1.598 HE2 :: 2.968 HE3 :: 2.968 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 :: 122.393 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.26 R 0.13 K 0.01 G 0.01 C Shift Assignments>> C :: 176.143 CA :: 53.746 CB :: 41.951 CG :: 27.606 CD1 :: 24.721 CD2 :: 26.189 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 :: 7.982 HA :: 4.374 HB2 :: 1.38 HB3 :: 1.131 HG :: 1.372 HD11 :: 0.648 HD12 :: 0.648 HD13 :: 0.648 HD21 :: 0.626 HD22 :: 0.626 HD23 :: 0.626 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 :: 127.624 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.13 G 0.06 C Shift Assignments>> CA :: 55.8 CB :: 31.263 CG :: 27.044 CD :: 43.3 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 :: 8.549 HA :: 4.346 HB2 :: 1.92 HB3 :: 1.78 HG2 :: 1.65 HG3 :: 1.539 HD2 :: 3.189 HD3 :: 3.189 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 :: 125.873 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.G49 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 :: 173.482 CA :: 45.326 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.8 HA2 :: 3.76 HA3 :: 4.07 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.98 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.M50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.44 M 0.35 C 0.19 C Shift Assignments>> CA :: 52.049 CB :: 33.794 CG :: 31.825 CE :: 17.478 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 :: 7.272 HA :: 4.921 HB2 :: 2.029 HB3 :: 1.801 HG2 :: 2.324 HG3 :: 2.363 HE1 :: 1.944 HE2 :: 1.944 HE3 :: 1.944 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 :: 119.077 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.P51 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 :: 176.46 CA :: 63.879 CB :: 31.825 CG :: 27.325 CD :: 50.389 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 :: 2.246 HB3 :: 1.959 HG2 :: 2.109 HG3 :: 2.002 HD2 :: 3.716 HD3 :: 3.675 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.D52 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.17 D 0.17 K 0.17 F 0.14 C 0.12 Y 0.11 R 0.04 N 0.03 I 0.01 C Shift Assignments>> C :: 174.065 CA :: 56.042 CB :: 41.107 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 :: 8.661 HA :: 4.487 HB2 :: 3.097 HB3 :: 3.694(S) Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 116.477 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.C53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 E 0.14 R 0.14 C 0.13 H 0.11 Q 0.09 M 0.07 K 0.07 V 0.03 I 0.03 C Shift Assignments>> C :: 173.444 CA :: 58.11 CB :: 30.7 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.575 HA :: 5.835 HB2 :: 2.741 HB3 :: 2.171 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 :: 114.414 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.Y54 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.25 R 0.23 K 0.14 C 0.1 D 0.09 F 0.07 Y 0.05 G 0.01 C Shift Assignments>> C :: 172.95 CA :: 56.066 CB :: 42.794 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 :: 8.806 HA :: 4.737 HB2 :: 1.496(S) HB3 :: 2.48 HD1 :: 6.836 HD2 :: 6.836 HE1 :: 6.496 HE2 :: 6.496 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 :: 120.858 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.27 R 0.11 M 0.03 A 0.02 G 0.02 C Shift Assignments>> C :: 176.498 CA :: 53.291 CB :: 36.325 CG :: 23.95 CD :: 29.575 CE :: 41.95 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 :: 8.425 HA :: 5.687 HB2 :: 1.699 HB3 :: 1.657 HG2 :: 1.442 HG3 :: 1.288 HD2 :: 1.623 HD3 :: 1.599 HE2 :: 2.904 HE3 :: 2.868 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 115.794 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.I56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 174.572 CA :: 60.971 CB :: 41.388 CG1 :: 27.325 CG2 :: 17.762 CD1 :: 14.106 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 :: 9.187 HA :: 4.416 HB :: 1.828 HG12 :: 1.37 HG13 :: 1.37 HG21 :: 0.933 HG22 :: 0.933 HG23 :: 0.933 HD11 :: 0.877 HD12 :: 0.877 HD13 :: 0.877 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 :: 120.315 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.41 R 0.13 M 0.02 C Shift Assignments>> C :: 175.193 CA :: 54.359 CB :: 35.482 CG :: 24.794 CD :: 29.294 CE :: 41.669 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 :: 8.755 HA :: 5.043 HB2 :: 1.637 HB3 :: 1.851 HG2 :: 1.331 HG3 :: 1.313 HD2 :: 1.758 HD3 :: 1.686 HE2 :: 2.939 HE3 :: 2.939 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 125.616 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 C 0.21 A 0.05 R 0.04 C Shift Assignments>> CA :: 53.201 CB :: 41.669 CG :: 26.763 CD1 :: 26.2 CD2 :: 23.252 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 :: 8.449 HA :: 4.796 HB2 :: 1.875 HB3 :: 1.777 HG :: 1.63 HD11 :: 0.981 HD12 :: 0.981 HD13 :: 0.981 HD21 :: 0.88 HD22 :: 0.88 HD23 :: 0.88 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.214 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.42 C 0.34 K 0.13 G 0.04 L 0.04 C Shift Assignments>> CA :: 57.42 CB :: 29.575 CG :: 27.044 CD :: 43.076 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>> HA :: 4.008 HB2 :: 1.764 HB3 :: 1.731 HG2 :: 1.68 HG3 :: 1.541 HD2 :: 3.168 HD3 :: 3.168 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) FLAG polypeptide(L) 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 59.798 CB :: 63.045 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.246 HB2 :: 3.927 HB3 :: 3.88 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.155 CA :: 58.01 CB :: 64.452 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.616 HB2 :: 4.079 HB3 :: 3.97 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.G62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.09 L 0.06 R 0.01 C Shift Assignments>> C :: 174.407 CA :: 45.888 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.217 HA2 :: 3.926 HA3 :: 4.01 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.Y63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.18 C 0.16 K 0.14 I 0.12 R 0.05 L 0.05 D 0.01 C Shift Assignments>> C :: 175.117 CA :: 59.857 CB :: 41.388 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 :: 7.463 HA :: 4.629 HB2 :: 2.657 HB3 :: 2.74 HD1 :: 6.973 HD2 :: 6.973 HE1 :: 6.854 HE2 :: 6.854 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 :: 117.638 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.R64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 G 0.21 R 0.16 K 0.09 C Shift Assignments>> C :: 173.596 CA :: 53.88 CB :: 34.357 CG :: 27.044 CD :: 43.638 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 :: 9.261 HA :: 5.458 HB2 :: 1.787 HB3 :: 1.768 HG2 :: 1.629 HG3 :: 1.538 HD2 :: 3.205 HD3 :: 3.005 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.605 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.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 G 0.43 L 0.03 HN Overlap>> 1.V66 1.V66 C Shift Assignments>> C :: 174.534 CA :: 53.795 CB :: 46.732 CG :: 27.044 CD1 :: 28.169 CD2 :: 26.763 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 :: 9.085 HA :: 5.432 HB2 :: 1.908 HB3 :: 1.74 HG :: 2.076 HD11 :: 1.077 HD12 :: 1.077 HD13 :: 1.077 HD21 :: 0.999 HD22 :: 0.999 HD23 :: 0.999 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.189 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> C :: 174.699 CA :: 60.795 CB :: 34.075 CG1 :: 21.419 CG2 :: 21.419 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 :: 9.058 HA :: 4.991 HB :: 1.922 HG11 :: 0.742 HG12 :: 0.742 HG13 :: 0.742 HG21 :: 0.815 HG22 :: 0.815 HG23 :: 0.815 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 :: 125.14 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 D 0.22 K 0.15 C 0.1 R 0.09 F 0.06 Y 0.05 N 0.04 C Shift Assignments>> C :: 170.91 CA :: 54.286 CB :: 41.951 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 :: 9.091 HA :: 5.659 HB2 :: 2.66 HB3 :: 2.31 HD1 :: 6.557 HD2 :: 6.557 HE1 :: 6.298 HE2 :: 6.298 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 :: 124.15 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.36 Q 0.1 E 0.02 K 0.01 C Shift Assignments>> C :: 175.725 CA :: 53.092 CB :: 32.6 CG :: 33.507 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.814 HA :: 5.51 HB2 :: 2.129 HB3 :: 2.129 HG2 :: 2.45 HG3 :: 2.14 HE21 :: 7.319 HE22 :: 6.909 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 :: 123.05 NE2 :: 107.945 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 175.357 CA :: 63.045 CB :: 32.669 CG1 :: 24.231 CG2 :: 22.579 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 :: 9.198 HA :: 4.369 HB :: 2.102 HG11 :: 0.915 HG12 :: 0.915 HG13 :: 0.915 HG21 :: 0.87 HG22 :: 0.87 HG23 :: 0.87 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 127.343 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.46 C Shift Assignments>> C :: 177.081 CA :: 59.716 CB :: 37.169 CG1 :: 26.481 CG2 :: 18.887 CD1 :: 13.543 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 :: 9.241 HA :: 4.471 HB :: 2.091 HG12 :: 1.5 HG13 :: 0.991 HG21 :: 0.907 HG22 :: 0.907 HG23 :: 0.907 HD11 :: 0.623 HD12 :: 0.623 HD13 :: 0.623 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 :: 129.254 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.22 C 0.17 I 0.11 K 0.08 L 0.06 D 0.03 R 0.01 C Shift Assignments>> C :: 179.868 CA :: 58.797 CB :: 40.544 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 :: 9.374 HA :: 4.574 HB2 :: 2.735 HB3 :: 2.656 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 :: 129.133 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.3 I 0.23 K 0.07 Q 0.03 M 0.01 C Shift Assignments>> C :: 176.865 CA :: 59.67 CB :: 29.1 CG :: 36.2 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 :: 9.631 HA :: 4.088 HB2 :: 2.092 HB3 :: 1.98 HG2 :: 2.31 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 :: 118.88 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.37 R 0.13 M 0.01 C Shift Assignments>> C :: 173.964 CA :: 54.604 CB :: 34.075 CG :: 25.356 CD :: 28.731 CE :: 41.669 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 :: 6.582 HA :: 4.474 HB2 :: 1.385 HB3 :: 2.078 HG2 :: 1.356 HG3 :: 1.378 HD2 :: 1.622 HD3 :: 1.549 HE2 :: 2.886 HE3 :: 2.886 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 :: 114.014 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 173.381 CA :: 63.045 CB :: 29.013 CG1 :: 20.886 CG2 :: 23.39 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 :: 7.791 HA :: 2.948 HB :: 2.288 HG11 :: 0.728 HG12 :: 0.728 HG13 :: 0.728 HG21 :: 0.307 HG22 :: 0.307 HG23 :: 0.307 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 :: 119.301 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 V 0.09 I 0.02 L 0.01 HN Overlap>> 1.L37 1.L37 C Shift Assignments>> C :: 175.028 CA :: 59.839 CB :: 37.732 CG1 :: 21.7 CG2 :: 22.872 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 :: 7.736 HA :: 5.159 HB :: 1.753 HG11 :: 1.022 HG12 :: 1.022 HG13 :: 1.022 HG21 :: 0.965 HG22 :: 0.965 HG23 :: 0.965 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.865 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 C 0.28 C Shift Assignments>> C :: 172.177 CA :: 62.473 CB :: 32.388 CG1 :: 23.106 CG2 :: 20.294 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 :: 9.006 HA :: 4.19 HB :: 1.616 HG11 :: 0.476 HG12 :: 0.476 HG13 :: 0.476 HG21 :: 0.164 HG22 :: 0.164 HG23 :: 0.164 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 :: 128.675 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.F77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 D 0.2 K 0.15 R 0.12 C 0.1 F 0.06 Y 0.04 N 0.03 C Shift Assignments>> C :: 174.42 CA :: 54.378 CB :: 42.23 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 :: 9.468 HA :: 5.019 HB2 :: 3.337 HB3 :: 2.729 HD1 :: 7.039 HD2 :: 7.039 HE1 :: 7.035 HE2 :: 7.035 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 :: 130.014 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 174.813 CA :: 64.452 CB :: 31.009 CG1 :: 21.11 CG2 :: 21.53 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 :: 8.99 HA :: 3.645 HB :: 1.131 HG11 :: 0.634 HG12 :: 0.634 HG13 :: 0.634 HG21 :: 0.136 HG22 :: 0.136 HG23 :: 0.136 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 :: 128.474 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.25 C Shift Assignments>> C :: 176.092 CA :: 61.635 CB :: 39.982 CG1 :: 26.759 CG2 :: 18.743 CD1 :: 13.543 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 :: 8.679 HA :: 4.171 HB :: 1.823 HG12 :: 1.136 HG13 :: 1.288 HG21 :: 0.883 HG22 :: 0.883 HG23 :: 0.883 HD11 :: 0.876 HD12 :: 0.876 HD13 :: 0.876 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 :: 122.334 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.545 CA :: 57.849 CB :: 64.733 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.614 HA :: 4.724 HB2 :: 3.881 HB3 :: 3.547 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 :: 113.369 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.42 C Shift Assignments>> C :: 173.761 CA :: 61.004 CB :: 34.638 CG1 :: 21.335 CG2 :: 22.544 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 :: 8.814 HA :: 5.102 HB :: 2.373 HG11 :: 1.245 HG12 :: 1.245 HG13 :: 1.245 HG21 :: 1.296 HG22 :: 1.296 HG23 :: 1.296 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 :: 123.792 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 171.201 CA :: 45.606 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.628 HA2 :: 4.365 HA3 :: 4.214 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.112 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.36 R 0.16 M 0.03 C Shift Assignments>> C :: 176.08 CA :: 55.451 CB :: 32.665 CG :: 24.512 CD :: 28.731 CE :: 41.623 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 :: 8.67 HA :: 4.205 HB2 :: 1.341 HB3 :: 1.428 HG2 :: 0.933 HG3 :: 1.022 HD2 :: 1.38 HD3 :: 1.38 HE2 :: 2.84 HE3 :: 2.84 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.943 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.17 C 0.02 HN Overlap>> 1.A5 1.A5 C Shift Assignments>> C :: 176.941 CA :: 52.248 CB :: 19.45 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.049 HA :: 4.182 HB1 :: 1.298 HB2 :: 1.298 HB3 :: 1.298 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.262 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.32 K 0.12 Q 0.08 M 0.08 I 0.03 C Shift Assignments>> C :: 176.599 CA :: 56.446 CB :: 29.853 CG :: 35.9 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 :: 8.46 HA :: 4.23 HB2 :: 2.098 HB3 :: 1.925 HG2 :: 2.25 HG3 :: 2.25 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 :: 119.296 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 M 0.3 C 0.02 C Shift Assignments>> C :: 177.777 CA :: 53.448 CB :: 18.887 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.403 HA :: 4.149 HB1 :: 1.404 HB2 :: 1.404 HB3 :: 1.404 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.833 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S87 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 175.37 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.301 HA :: 4.297 HB2 :: 3.919 HB3 :: 3.919 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 :: 113.395 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.34 K 0.1 M 0.07 I 0.06 Q 0.05 HN Overlap>> 1.M4 1.M4 C Shift Assignments>> C :: 177.081 CA :: 57.14 CB :: 29.856 CG :: 36.2 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 :: 8.271 HA :: 4.239 HB2 :: 2.082 HB3 :: 1.998 HG2 :: 2.213 HG3 :: 2.213 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 :: 122.554 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.19 C Shift Assignments>> C :: 177.172 CA :: 63.045 CB :: 32.107 CG1 :: 21.093 CG2 :: 20.816 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 :: 7.833 HA :: 3.895 HB :: 1.915 HG11 :: 0.829 HG12 :: 0.829 HG13 :: 0.829 HG21 :: 0.754 HG22 :: 0.754 HG23 :: 0.754 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 :: 119.916 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 Y 0.24 F 0.16 I 0.15 E 0.13 M 0.01 C Shift Assignments>> C :: 176.637 CA :: 58.545 CB :: 37.732 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 :: 8.142 HA :: 4.479 HB2 :: 2.97 HB3 :: 3.104 HD1 :: 7.01 HD2 :: 7.01 HE1 :: 6.72 HE2 :: 6.72 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 :: 122.303 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.S91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.13 CA :: 59.899 CB :: 62.483 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.09 HA :: 4.335 HB2 :: 4.026 HB3 :: 4.003 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 :: 115.828 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.31 K 0.13 Q 0.09 I 0.07 M 0.05 C Shift Assignments>> C :: 177.6 CA :: 57.701 CB :: 29.575 CG :: 35.763 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 :: 8.234 HA :: 4.213 HB2 :: 2.019 HB3 :: 2.019 HG2 :: 2.315 HG3 :: 2.315 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 :: 121.225 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.42 C 0.02 I 0.01 C Shift Assignments>> C :: 178.55 CA :: 54.225 CB :: 18.325 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.96 HA :: 4.025 HB1 :: 1.406 HB2 :: 1.406 HB3 :: 1.406 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.055 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> CA :: 64.167 CB :: 31.825 CG1 :: 21.7 CG2 :: 21.058 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 :: 7.799 HA :: 3.818 HB :: 2.099 HG11 :: 0.995 HG12 :: 0.995 HG13 :: 0.995 HG21 :: 0.925 HG22 :: 0.925 HG23 :: 0.925 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 :: 115.727 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.39 R 0.16 M 0.02 C Shift Assignments>> C :: 177.6 CA :: 57.139 CB :: 32.6 CG :: 25.075 CD :: 29.013 CE :: 41.669 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 :: 7.764 HA :: 4.197 HB2 :: 1.919 HB3 :: 1.876 HG2 :: 1.572 HG3 :: 1.436 HD2 :: 1.711 HD3 :: 1.711 HE2 :: 2.979 HE3 :: 2.979 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.823 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.R96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.39 G 0.14 K 0.05 C Shift Assignments>> C :: 179.703 CA :: 56.295 CB :: 31.4 CG :: 26.759 CD :: 43.92 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 :: 7.97 HA :: 4.341 HB2 :: 1.928 HB3 :: 1.796 HG2 :: 1.53 HG3 :: 1.53 HD2 :: 3.215 HD3 :: 3.108 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.07 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.I97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 175.509 CA :: 61.362 CB :: 38.576 CG1 :: 27.049 CG2 :: 17.762 CD1 :: 13.543 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 :: 8.012 HA :: 4.216 HB :: 1.899 HG12 :: 1.52 HG13 :: 1.188 HG21 :: 0.913 HG22 :: 0.913 HG23 :: 0.913 HD11 :: 0.844 HD12 :: 0.844 HD13 :: 0.844 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 :: 120.512 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.3 G 0.09 R 0.08 C Shift Assignments>> CA :: 56.576 CB :: 43.357 CG :: 26.763 CD1 :: 23.2 CD2 :: 25.075 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 :: 8.228 HA :: 4.205 HB2 :: 1.595 HB3 :: 1.53 HG :: 1.635 HD11 :: 0.756 HD12 :: 0.756 HD13 :: 0.756 HD21 :: 0.735 HD22 :: 0.735 HD23 :: 0.735 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 :: 131.687 Ave N Shift Values>> N :: 121.98(4.07) ########################################################################### Overall Results: #Consistent: 92 #Clerical: 0 #Suspicious: 6 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 94 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 97 #Suspicious: 1 C Shift Results: #Consistent: 409 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 719 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 0 N Shift Results: #Consistent: 94 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R26 HG2 = 0.117(S), Expected = 1.58, Std = 0.2700, ChiSquare = 6.0095e-08 1.R26 HG3 = 0.411(S), Expected = 1.58, Std = 0.2700, ChiSquare = 1.4936e-05 1.R26 HD3 = 2.336(S), Expected = 3.13, Std = 0.2200, ChiSquare = 3.0727e-04 1.P40 HG3 = 0.335(S), Expected = 1.92, Std = 0.3700, ChiSquare = 1.8374e-05 1.R41 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.N45 HB2 = 4.008(S), Expected = 2.80, Std = 0.3400, ChiSquare = 3.8095e-04 1.D52 HB3 = 3.694(S), Expected = 2.70, Std = 0.2900, ChiSquare = 6.0897e-04 1.Y54 HB2 = 1.496(S), Expected = 2.91, Std = 0.3700, ChiSquare = 1.3258e-04