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.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.31 C 0.3 K 0.11 Q 0.1 M 0.09 I 0.05 C Shift Assignments>> C :: 177.229 CA :: 57.652 CB :: 30.084 CG :: 35.579 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>> HA :: 4.372 HB2 :: 2.028 HB3 :: 2.121 HG2 :: 2.303 HG3 :: 2.342 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) FLAG polypeptide(L) 1.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 175.017 CA :: 62.905 CB :: 69.726 CG2 :: 21.496 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 :: 8.223 HA :: 4.325 HB :: 4.247 HG21 :: 1.235 HG22 :: 1.235 HG23 :: 1.235 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 :: 115.083 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.56 M 0.38 C 0.02 I 0.01 C Shift Assignments>> C :: 179.107 CA :: 54.111 CB :: 18.755 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.231 HB1 :: 1.416 HB2 :: 1.416 HB3 :: 1.416 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 1.K7 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 R 0.34 M 0.03 G 0.02 C Shift Assignments>> C :: 177.539 CA :: 59.496 CB :: 33.335 CG :: 29.858(S) CD :: 25.181 CE :: 42.294 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 :: 8.170 HA :: 4.013 HB2 :: 1.896 HG2 :: 1.492 HD2 :: 1.602 HD3 :: 1.761 HE2 :: 3.063 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 :: 120.155 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.33 I 0.23 K 0.03 M 0.02 C Shift Assignments>> C :: 179.113 CA :: 59.329 CB :: 29.874 CG :: 36.957 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 :: 8.329 HA :: 4.109 HB2 :: 2.118 HG2 :: 2.386 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 :: 119.219 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 C 0.17 L 0.04 C Shift Assignments>> C :: 176.372 CA :: 46.973 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.387 HA2 :: 3.943 HA3 :: 4.006 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.830 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.33 R 0.15 G 0.01 C Shift Assignments>> C :: 179.563 CA :: 57.810 CB :: 42.117 CG :: 27.284 CD1 :: 26.056 CD2 :: 23.533 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 :: 8.119 HA :: 4.248 HB2 :: 1.486 HB3 :: 1.946 HG :: 1.725 HD11 :: 0.506 HD12 :: 0.506 HD13 :: 0.506 HD21 :: 0.668 HD22 :: 0.668 HD23 :: 0.668 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 :: 124.293 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.46 R 0.03 C Shift Assignments>> C :: 178.598 CA :: 59.175 CB :: 41.294 CG :: 26.641 CD1 :: 22.890 CD2 :: 25.391 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 :: 8.759 HA :: 3.970 HB2 :: 1.600 HB3 :: 1.930 HG :: 1.239 HD11 :: 0.092 HD12 :: 0.092 HD13 :: 0.092 HD21 :: 0.608 HD22 :: 0.608 HD23 :: 0.608 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 :: 122.427 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.37 K 0.31 C 0.25 R 0.03 G 0.01 C Shift Assignments>> C :: 179.385 CA :: 58.183 CB :: 42.125 CG :: 27.038 CD2 :: 24.519 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 :: 8.078 HA :: 4.282 HB2 :: 1.822 HG :: 1.766 HD11 :: 0.999 HD12 :: 0.999 HD13 :: 0.999 HD21 :: 1.020 HD22 :: 1.020 HD23 :: 1.020 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 :: 119.384 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 P 0.25 C 0.1 V 0.05 W 0.05 R 0.01 E 0.01 K 0.01 C Shift Assignments>> C :: 178.130 CA :: 63.050 CB :: 28.619 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.235 HA :: 4.308 HB2 :: 3.513 HB3 :: 3.853 HD1 :: 7.659 HE1 :: 10.727 HE3 :: 8.183 HZ2 :: 7.538 HZ3 :: 7.219 HH2 :: 7.136 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 120.681 NE1 :: 131.241 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 P 0.41 C 0.05 V 0.04 W 0.01 C Shift Assignments>> C :: 178.881 CA :: 64.723 CB :: 28.139 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.817 HA :: 3.796 HB2 :: 2.629 HB3 :: 3.675 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 115.858 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 K 0.17 Q 0.17 E 0.12 I 0.09 R 0.04 P 0.02 C Shift Assignments>> C :: 178.160 CA :: 59.885 CB :: 27.903 CG :: 34.380 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 :: 8.832 HA :: 3.669 HB2 :: 1.884 HB3 :: 2.479 HG2 :: 2.462 HG3 :: 2.540 HE21 :: 6.643 HE22 :: 7.393 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.776 NE2 :: 108.363 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 G 0.14 K 0.05 HN Overlap>> 1.R47 1.R47 C Shift Assignments>> C :: 180.628 CA :: 59.568 CB :: 30.450 CG :: 27.885 CD :: 43.765 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 :: 8.605 HA :: 4.085 HB2 :: 1.874 HB3 :: 1.979 HG2 :: 1.681 HG3 :: 1.876 HD2 :: 3.250 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 :: 119.616 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.K17 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.38 R 0.31 K 0.25 M 0.02 A 0.01 C Shift Assignments>> C :: 176.849 CA :: 56.273 CB :: 32.460 CG :: 22.969 CD :: 27.279 CE :: 42.067 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 :: 8.251 HA :: 3.961 HB2 :: 1.260 HB3 :: 1.439 HG2 :: 0.219(S) HG3 :: 0.855 HD2 :: 1.157 HD3 :: 1.416 HE2 :: 2.799 HE3 :: 3.041 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 :: 115.611 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.895 CA :: 61.173 CB :: 69.916 CG2 :: 20.929 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 :: 7.329 HA :: 4.603 HB :: 4.337 HG21 :: 0.918 HG22 :: 0.918 HG23 :: 0.918 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 :: 101.781 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.74 I 0.11 A 0.1 C 0.02 C Shift Assignments>> C :: 175.601 CA :: 56.379 CB :: 16.648 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.136 HA :: 4.236 HB1 :: 1.488 HB2 :: 1.488 HB3 :: 1.488 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.769 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.21 C Shift Assignments>> C :: 175.764 CA :: 64.854 CB :: 31.382 CG :: 27.616 CD :: 51.395 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 :: 4.261 HB2 :: 0.889 HB3 :: 2.011 HG2 :: 1.484 HG3 :: 1.709 HD2 :: 3.210 HD3 :: 3.498 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.Y21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Y 0.2 E 0.2 F 0.12 I 0.08 M 0.03 N 0.02 K 0.01 D 0.01 C Shift Assignments>> C :: 175.896 CA :: 57.521 CB :: 37.309 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 :: 7.544 HA :: 4.210 HB2 :: 2.684 HB3 :: 2.877 HD1 :: 6.514 HD2 :: 6.514 HE1 :: 6.279 HE2 :: 6.279 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 :: 118.191 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.35 C 0.34 R 0.26 M 0.01 G 0.01 C Shift Assignments>> C :: 176.703 CA :: 57.929 CB :: 31.964 CG :: 24.930 CD :: 28.651 CE :: 42.215 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 :: 8.542 HA :: 4.187 HB2 :: 1.805 HB3 :: 1.928 HG2 :: 1.509 HD2 :: 1.667 HE2 :: 2.982 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 :: 122.713 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 C 0.25 D 0.05 Y 0.04 E 0.03 M 0.03 F 0.02 C Shift Assignments>> C :: 173.282 CA :: 51.937 CB :: 37.164 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 :: 8.072 HA :: 4.630 HB2 :: 2.813 HB3 :: 3.136 HD21 :: 6.676 HD22 :: 7.716 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 :: 114.159 ND2 :: 110.976 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 V 0.41 I 0.05 K 0.04 M 0.03 C Shift Assignments>> C :: 174.197 CA :: 61.236 CB :: 34.962 CG2 :: 22.898 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 :: 7.498 HA :: 3.878 HB :: 1.925 HG11 :: 0.676 HG12 :: 0.676 HG13 :: 0.676 HG21 :: 0.699 HG22 :: 0.699 HG23 :: 0.699 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 :: 118.844 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.21 C 0.14 Y 0.06 F 0.05 L 0.04 C Shift Assignments>> C :: 174.181 CA :: 52.568 CB :: 39.048 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 :: 8.740 HA :: 4.594 HB2 :: 2.601 HB3 :: 2.681 HD21 :: 6.680 HD22 :: 7.446 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 :: 123.698 ND2 :: 110.129 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V26 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 :: 175.203 CA :: 64.538 CB :: 31.257 CG1 :: 21.325 CG2 :: 22.221 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 :: 9.088 HA :: 3.292 HB :: 1.597 HG11 :: 0.110 HG12 :: 0.110 HG13 :: 0.110 HG21 :: 0.654 HG22 :: 0.654 HG23 :: 0.654 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 :: 124.898 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.35 Q 0.12 K 0.03 E 0.03 HN Overlap>> 1.Q113 1.Q113 C Shift Assignments>> C :: 173.885 CA :: 54.866 CB :: 32.288 CG :: 32.853 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 :: 8.147 HA :: 4.219 HB2 :: 1.450 HB3 :: 2.332 HG2 :: 1.968 HG3 :: 2.167 HE21 :: 6.761 HE22 :: 7.599 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 125.164 NE2 :: 113.011 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.27 C 0.13 L 0.06 Y 0.04 F 0.04 C Shift Assignments>> C :: 173.691 CA :: 52.071 CB :: 39.686 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 :: 7.541 HA :: 4.251 HB2 :: 2.041 HB3 :: 2.975 HD21 :: 6.134 HD22 :: 8.015 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 :: 112.714 ND2 :: 118.735 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.24 C 0.2 I 0.18 E 0.03 D 0.01 L 0.01 C Shift Assignments>> C :: 171.870 CA :: 58.955 CB :: 38.879 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 :: 9.337 HA :: 5.176 HB2 :: 2.699 HB3 :: 3.776 HD1 :: 6.996 HD2 :: 6.996 HE1 :: 7.421 HE2 :: 7.421 HZ :: 6.983 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.571 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.H30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.15 M 0.15 K 0.14 R 0.12 W 0.11 H 0.1 E 0.09 Q 0.05 V 0.03 C Shift Assignments>> C :: 176.889 CA :: 57.122 CB :: 31.910 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 :: 8.534 HA :: 5.040 HB2 :: 3.044 HB3 :: 3.105 HD2 :: 7.153 HE1 :: 7.829 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 :: 112.608 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.I31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.95 C 0.04 C Shift Assignments>> C :: 178.515 CA :: 66.562 CB :: 39.150 CG1 :: 28.286 CG2 :: 19.070 CD1 :: 14.297 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>> HA :: 3.934 HB :: 2.248 HG12 :: 1.743 HG13 :: 1.940 HG21 :: 1.361 HG22 :: 1.361 HG23 :: 1.361 HD11 :: 1.132 HD12 :: 1.132 HD13 :: 1.132 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) FLAG polypeptide(L) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 173.728 CA :: 61.959 CB :: 64.305 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.417 HA :: 4.377 HB2 :: 3.491 HB3 :: 3.645 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 :: 117.330 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.W33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.14 E 0.14 Q 0.13 H 0.12 K 0.12 R 0.11 C 0.11 M 0.03 I 0.03 V 0.01 C Shift Assignments>> C :: 177.118 CA :: 57.558 CB :: 29.538 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.255 HA :: 4.224 HB2 :: 2.926 HB3 :: 3.415 HD1 :: 6.971 HE1 :: 10.131 HE3 :: 5.672 HZ2 :: 7.251 HZ3 :: 6.060 HH2 :: 6.950 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 :: 119.805 NE1 :: 128.971 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.38 R 0.07 C Shift Assignments>> C :: 175.197 CA :: 59.950 CB :: 34.168 CG :: 25.920 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 :: 7.393 HA :: 3.977 HB2 :: 1.912 HB3 :: 2.081 HG2 :: 1.741 HD2 :: 1.814 HE2 :: 3.242 HE3 :: 3.388 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 :: 120.179 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.17 L 0.15 C 0.11 F 0.08 Y 0.07 K 0.06 R 0.01 C Shift Assignments>> C :: 177.169 CA :: 53.785 CB :: 40.660 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.868 HA :: 4.769 HB2 :: 2.575 HB3 :: 3.368 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 :: 111.105 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 C 0.23 P 0.03 L 0.03 A 0.02 C Shift Assignments>> C :: 175.666 CA :: 47.451 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.507 HA2 :: 4.072 HA3 :: 4.134 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.065 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 L 0.3 C Shift Assignments>> C :: 178.708 CA :: 59.297 CB :: 39.838 CG :: 27.273 CD1 :: 23.413 CD2 :: 25.917 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 :: 8.903 HA :: 3.933 HB2 :: 1.510 HB3 :: 1.880 HG :: 1.255 HD11 :: 0.362 HD12 :: 0.362 HD13 :: 0.362 HD21 :: 0.677 HD22 :: 0.677 HD23 :: 0.677 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 :: 124.814 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A38 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.69 A 0.14 I 0.12 C 0.03 C Shift Assignments>> C :: 179.300 CA :: 56.401 CB :: 17.342 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.858 HA :: 3.634 HB1 :: 0.293(S) HB2 :: 0.293(S) HB3 :: 0.293(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.280 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 F 0.19 C 0.16 Y 0.12 K 0.01 C Shift Assignments>> C :: 177.992 CA :: 63.107 CB :: 41.055 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 :: 8.307 HA :: 4.476 HB2 :: 2.981 HB3 :: 3.295 HD1 :: 7.399 HD2 :: 7.399 HE1 :: 7.215 HE2 :: 7.215 HZ :: 7.276 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 :: 113.730 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.N40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 F 0.19 Y 0.15 C 0.14 L 0.11 R 0.08 I 0.05 D 0.04 C Shift Assignments>> C :: 176.839 CA :: 58.370 CB :: 41.545 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 :: 7.291 HA :: 4.354 HB2 :: 2.446 HB3 :: 2.922 HD21 :: 7.419 HD22 :: 7.748 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 :: 114.523 ND2 :: 114.621 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.A41 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.63 A 0.26 I 0.06 C 0.02 C Shift Assignments>> C :: 177.991 CA :: 55.569 CB :: 17.630 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.251 HA :: 3.045 HB1 :: 0.530(S) HB2 :: 0.530(S) HB3 :: 0.530(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.487 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 C 0.31 R 0.14 G 0.12 C Shift Assignments>> C :: 179.079 CA :: 58.062 CB :: 43.669 CG :: 27.277 CD1 :: 24.850 CD2 :: 25.558 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 :: 8.064 HA :: 3.722 HB2 :: 1.783 HB3 :: 2.064 HG :: 1.987 HD11 :: 1.011 HD12 :: 1.011 HD13 :: 1.011 HD21 :: 1.163 HD22 :: 1.163 HD23 :: 1.163 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 :: 115.292 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 I 0.39 C Shift Assignments>> C :: 177.189 CA :: 66.091 CB :: 39.186 CG1 :: 29.211 CG2 :: 14.473 CD1 :: 18.457 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 :: 7.343 HA :: 3.959 HB :: 2.039 HG12 :: 1.009 HG13 :: 2.408 HG21 :: 1.214 HG22 :: 1.214 HG23 :: 1.214 HD11 :: 1.090 HD12 :: 1.090 HD13 :: 1.090 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 :: 115.961 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.H44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.25 C 0.16 P 0.14 W 0.11 I 0.07 R 0.06 E 0.05 K 0.04 H 0.03 M 0.03 Q 0.01 HN Overlap>> 1.R57 1.R57 C Shift Assignments>> C :: 175.470 CA :: 61.184 CB :: 31.577 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 :: 8.957 HA :: 3.712 HB2 :: 2.970 HD2 :: 8.174 HE1 :: 7.709 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 :: 122.631 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.R45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 C 0.3 K 0.24 L 0.07 G 0.01 C Shift Assignments>> C :: 176.366 CA :: 56.495 CB :: 29.437 CG :: 26.750 CD :: 42.383 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 :: 8.459 HA :: 3.927 HB2 :: 1.394 HB3 :: 2.113 HG2 :: 0.771 HG3 :: 1.631 HD2 :: 3.118 HD3 :: 3.403 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 :: 116.258 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.H46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 W 0.15 R 0.12 E 0.11 K 0.08 H 0.08 V 0.08 M 0.08 Q 0.05 I 0.03 C Shift Assignments>> C :: 175.151 CA :: 59.062 CB :: 31.332 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.005 HA :: 4.313 HB2 :: 1.835 HB3 :: 2.899 HD2 :: 6.938 HE1 :: 7.094 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 :: 113.598 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.R47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.28 R 0.14 L 0.04 HN Overlap>> 1.R16 1.R16 C Shift Assignments>> C :: 172.478 CA :: 51.513 CB :: 30.200 CG :: 25.808 CD :: 41.081 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 :: 8.712 HA :: 4.876 HB2 :: 1.725 HG2 :: 1.454 HG3 :: 1.751 HD2 :: 3.456 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 :: 119.617 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.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.89 C 0.1 C Shift Assignments>> C :: 177.723 CA :: 65.266 CB :: 31.027 CG :: 27.259 CD :: 50.212 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 :: 4.104 HB2 :: 1.581 HB3 :: 1.774 HG2 :: 1.862 HG3 :: 1.922 HD2 :: 3.108 HD3 :: 3.678 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.23 K 0.16 Q 0.12 I 0.09 R 0.01 C Shift Assignments>> C :: 177.596 CA :: 57.605 CB :: 27.740 CG :: 35.533 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 :: 9.881 HA :: 4.299 HB2 :: 2.027 HG2 :: 2.458 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 :: 118.244 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 A 0.25 L 0.18 R 0.11 G 0.11 C Shift Assignments>> C :: 176.547 CA :: 55.336 CB :: 43.354 CG :: 26.781 CD1 :: 20.716 CD2 :: 25.511 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 :: 7.912 HA :: 4.239 HB2 :: 1.461 HB3 :: 1.851 HG :: 1.423 HD11 :: 0.193 HD12 :: 0.193 HD13 :: 0.193 HD21 :: 0.620 HD22 :: 0.620 HD23 :: 0.620 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 :: 118.297 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I51 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 A 0.08 G 0.04 C Shift Assignments>> C :: 175.008 CA :: 57.450 CB :: 42.181 CG1 :: 26.042 CG2 :: 10.935(S) CD1 :: 16.408 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 :: 7.111 HA :: 4.565 HB :: 2.087 HG12 :: 1.499 HG13 :: 1.685 HG21 :: 0.997 HG22 :: 0.997 HG23 :: 0.997 HD11 :: 1.139 HD12 :: 1.139 HD13 :: 1.139 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 :: 115.821 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 E 0.25 K 0.1 I 0.04 Q 0.03 L 0.01 C Shift Assignments>> C :: 176.930 CA :: 54.388 CB :: 27.771 CG :: 36.549 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 :: 8.997 HA :: 4.748 HB2 :: 1.998 HG2 :: 2.195 HG3 :: 2.333 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 :: 128.940 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.13 F 0.12 Y 0.1 C Shift Assignments>> C :: 177.096 CA :: 63.282 CB :: 38.893 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 :: 7.451 HA :: 3.368 HB2 :: 2.155 HB3 :: 2.386 HD1 :: 6.548 HD2 :: 6.548 HE1 :: 6.668 HE2 :: 6.668 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 :: 124.049 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.D54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 F 0.17 Y 0.16 C 0.14 L 0.13 K 0.08 N 0.05 I 0.02 R 0.01 C Shift Assignments>> C :: 176.592 CA :: 56.088 CB :: 40.409 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 :: 8.592 HA :: 4.290 HB2 :: 2.652 HB3 :: 2.731 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 114.420 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.41 R 0.15 G 0.01 C Shift Assignments>> C :: 177.121 CA :: 56.346 CB :: 33.498 CG :: 25.469 CE :: 42.346 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 :: 7.246 HA :: 4.217 HB2 :: 1.747 HB3 :: 1.933 HG2 :: 1.361 HD2 :: 1.432 HE2 :: 2.958 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 :: 116.339 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 L 0.31 A 0.28 R 0.02 C Shift Assignments>> C :: 177.435 CA :: 55.036 CB :: 40.965 CG :: 26.143 CD1 :: 26.569 CD2 :: 20.944 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 :: 7.158 HA :: 4.255 HB2 :: 0.932 HB3 :: 1.167 HG :: 1.486 HD11 :: 0.488 HD12 :: 0.488 HD13 :: 0.488 HD21 :: 0.668 HD22 :: 0.668 HD23 :: 0.668 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 :: 119.889 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.32 G 0.13 K 0.12 HN Overlap>> 1.H44 1.H44 C Shift Assignments>> C :: 177.587 CA :: 54.639 CB :: 33.140 CG :: 27.170 CD :: 43.607 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 :: 8.984 HA :: 4.576 HB2 :: 1.820 HB3 :: 1.983 HG2 :: 1.593 HG3 :: 1.708 HD2 :: 3.274 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.683 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.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.42 C 0.39 R 0.15 M 0.01 G 0.01 C Shift Assignments>> C :: 175.251 CA :: 59.429 CB :: 33.016 CG :: 24.789 CD :: 29.072 CE :: 42.182 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>> HA :: 3.674 HB2 :: 1.814 HG2 :: 1.460 HD2 :: 1.675 HE2 :: 3.022 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) FLAG polypeptide(L) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.25 C 0.12 L 0.11 F 0.08 Y 0.07 K 0.03 C Shift Assignments>> C :: 174.585 CA :: 53.574 CB :: 40.148 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.957 HA :: 4.543 HB2 :: 2.674 HB3 :: 2.885 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 :: 112.331 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.2 L 0.15 C 0.13 K 0.05 F 0.04 Y 0.03 R 0.02 C Shift Assignments>> CA :: 51.591 CB :: 41.297 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.230 HA :: 5.231 HB2 :: 2.319 HB3 :: 3.128 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 :: 118.085 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.66 C 0.33 C Shift Assignments>> C :: 178.604 CA :: 65.708 CB :: 33.320 CD :: 50.929 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.383 HB2 :: 2.143 HB3 :: 2.380 HD2 :: 3.494 HD3 :: 3.866 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.V62 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 :: 177.990 CA :: 68.073 CB :: 31.637 CG1 :: 21.570 CG2 :: 24.150 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 :: 8.332 HA :: 3.444 HB :: 2.128 HG11 :: 0.917 HG12 :: 0.917 HG13 :: 0.917 HG21 :: 1.048 HG22 :: 1.048 HG23 :: 1.048 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 :: 118.981 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 177.115 CA :: 65.774 CB :: 68.098 CG2 :: 22.049 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 :: 7.007 HA :: 3.896 HB :: 3.943 HG21 :: 1.187 HG22 :: 1.187 HG23 :: 1.187 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.280 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 C 0.24 F 0.18 E 0.08 N 0.07 D 0.06 I 0.05 L 0.02 M 0.01 C Shift Assignments>> C :: 178.747 CA :: 56.594 CB :: 38.326 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 :: 7.707 HA :: 4.174 HB2 :: 2.327 HB3 :: 3.325 HD21 :: 7.116 HD22 :: 7.440 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 :: 120.452 ND2 :: 108.246 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 R 0.33 L 0.21 K 0.05 G 0.04 C Shift Assignments>> C :: 175.887 CA :: 58.349 CB :: 42.874 CG :: 28.006 CD1 :: 27.433 CD2 :: 24.929 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 :: 8.933 HA :: 3.483 HB2 :: 0.841 HB3 :: 1.812 HG :: 1.676 HD11 :: 1.081 HD12 :: 1.081 HD13 :: 1.081 HD21 :: 1.303 HD22 :: 1.303 HD23 :: 1.303 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.203 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.23 F 0.16 E 0.11 N 0.07 I 0.05 D 0.05 M 0.02 L 0.01 C Shift Assignments>> C :: 177.971 CA :: 56.613 CB :: 38.080 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 :: 8.070 HA :: 4.353 HB2 :: 2.810 HD21 :: 7.375 HD22 :: 7.418 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.739 ND2 :: 114.085 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.N67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.22 C 0.17 K 0.08 L 0.08 I 0.07 D 0.06 R 0.01 N 0.01 C Shift Assignments>> C :: 176.553 CA :: 58.010 CB :: 40.411 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 :: 8.404 HA :: 4.463 HB2 :: 2.883 HB3 :: 3.014 HD21 :: 7.078 HD22 :: 8.029 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 :: 117.808 ND2 :: 114.091 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.28 I 0.05 C 0.03 V 0.01 C Shift Assignments>> C :: 179.175 CA :: 55.734 CB :: 18.394 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.581 HA :: 3.961 HB1 :: 1.513 HB2 :: 1.513 HB3 :: 1.513 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.032 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.2 Y 0.18 F 0.11 N 0.06 I 0.05 M 0.04 D 0.02 K 0.01 C Shift Assignments>> C :: 180.169 CA :: 56.583 CB :: 37.262 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 :: 8.570 HA :: 4.940 HB2 :: 3.298 HB3 :: 3.471 HD1 :: 7.270 HD2 :: 7.270 HE1 :: 6.428 HE2 :: 6.428 HZ :: 6.643 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 :: 115.119 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.18 K 0.05 M 0.04 Q 0.02 C Shift Assignments>> C :: 178.879 CA :: 59.688 CB :: 30.026 CG :: 36.218 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 :: 8.786 HA :: 4.329 HB2 :: 2.269 HB3 :: 2.372 HG2 :: 2.474 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 :: 120.926 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 178.789 CA :: 67.173 CB :: 32.420 CG1 :: 23.988 CG2 :: 24.126 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 :: 8.538 HA :: 3.993 HB :: 2.342 HG11 :: 1.216 HG12 :: 1.216 HG13 :: 1.216 HG21 :: 1.373 HG22 :: 1.373 HG23 :: 1.373 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.968 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.34 C 0.04 I 0.03 V 0.01 C Shift Assignments>> C :: 179.643 CA :: 55.423 CB :: 18.838 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.887 HA :: 4.049 HB1 :: 1.727 HB2 :: 1.727 HB3 :: 1.727 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.160 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.23 M 0.13 Q 0.12 K 0.06 I 0.05 C Shift Assignments>> C :: 178.490 CA :: 59.982 CB :: 31.015 CG :: 34.622 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 :: 7.834 HA :: 4.187 HB2 :: 1.988 HB3 :: 2.200 HG2 :: 2.385 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 :: 119.578 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.38 R 0.2 G 0.01 M 0.01 C Shift Assignments>> C :: 178.619 CA :: 59.214 CB :: 33.802 CG :: 25.310 CD :: 29.232 CE :: 42.226 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 :: 8.492 HA :: 3.954 HB2 :: 1.393 HB3 :: 1.780 HG2 :: 0.807 HG3 :: 1.241 HD2 :: 1.555 HE2 :: 2.892 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.114 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Y75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 I 0.17 C 0.17 K 0.05 L 0.03 D 0.01 C Shift Assignments>> C :: 176.925 CA :: 59.584 CB :: 40.319 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 :: 8.632 HA :: 4.811 HB2 :: 2.914 HB3 :: 3.137 HD1 :: 7.492 HD2 :: 7.492 HE1 :: 6.961 HE2 :: 6.961 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 :: 112.057 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 C 0.24 R 0.16 K 0.15 G 0.02 C Shift Assignments>> C :: 175.391 CA :: 53.681 CB :: 42.315 CG :: 27.456 CD1 :: 27.080 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 :: 7.162 HA :: 4.777 HB2 :: 1.454 HB3 :: 2.148 HG :: 1.646 HD11 :: 0.946 HD12 :: 0.946 HD13 :: 0.946 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 :: 115.963 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 F 0.17 Y 0.17 C 0.16 L 0.11 N 0.1 K 0.03 I 0.02 C Shift Assignments>> C :: 174.636 CA :: 55.706 CB :: 39.901 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.590 HA :: 4.346 HB2 :: 2.580 HB3 :: 3.013 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 :: 116.242 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.I78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.42 C Shift Assignments>> C :: 173.391 CA :: 58.786 CB :: 39.490 CG1 :: 26.512 CG2 :: 17.227 CD1 :: 13.046 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 :: 7.647 HA :: 4.348 HB :: 1.227 HG12 :: 0.434 HG13 :: 1.354 HG21 :: 0.569 HG22 :: 0.569 HG23 :: 0.569 HD11 :: -0.175 HD12 :: -0.175 HD13 :: -0.175 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 :: 120.330 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.P79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 176.389 CA :: 62.609 CB :: 32.870 CG :: 27.156 CD :: 51.453 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 :: 4.365 HB2 :: 1.747 HB3 :: 2.264 HG2 :: 1.900 HG3 :: 1.971 HD2 :: 3.674 HD3 :: 3.956 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.K80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.3 K 0.28 M 0.01 C Shift Assignments>> C :: 177.445 CA :: 57.625 CB :: 32.454 CG :: 26.809 CD :: 29.983 CE :: 41.692 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 :: 8.349 HA :: 4.246 HB2 :: 1.643 HG2 :: 1.355 HG3 :: 1.488 HD2 :: 1.767 HE2 :: 3.044 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 :: 120.430 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.27 M 0.25 Q 0.02 I 0.01 C Shift Assignments>> C :: 174.511 CA :: 56.563 CB :: 36.011 CG :: 32.448 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 :: 6.942 HA :: 4.309 HB2 :: 1.602 HB3 :: 1.869 HG2 :: 2.433 HG3 :: 2.482 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 :: 121.031 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.L82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.33 L 0.28 C 0.24 A 0.1 K 0.02 C Shift Assignments>> C :: 174.363 CA :: 52.653 CB :: 43.874 CD1 :: 27.323 CD2 :: 22.841 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 :: 7.182 HA :: 4.320 HB2 :: 0.722 HB3 :: 1.018 HD11 :: 0.618 HD12 :: 0.618 HD13 :: 0.618 HD21 :: 0.642 HD22 :: 0.642 HD23 :: 0.642 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 :: 117.738 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 G 0.2 R 0.17 C 0.12 D 0.12 K 0.02 F 0.02 Y 0.01 N 0.01 C Shift Assignments>> C :: 176.649 CA :: 52.917 CB :: 43.708 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 :: 8.615 HA :: 4.839 HB2 :: 2.487 HB3 :: 2.844 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.481 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 A 0.14 L 0.1 C 0.09 V 0.09 T 0.06 I 0.01 C Shift Assignments>> C :: 178.968 CA :: 56.364 CB :: 20.614 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.665 HA :: 4.067 HB1 :: 1.552 HB2 :: 1.552 HB3 :: 1.552 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.873 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>> I 0.37 C 0.33 E 0.25 K 0.02 C Shift Assignments>> C :: 178.478 CA :: 60.144 CB :: 29.356 CG :: 37.180 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 :: 8.622 HA :: 3.915 HB2 :: 2.080 HG2 :: 2.305 HG3 :: 2.377 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 :: 115.255 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 L 0.17 F 0.14 C 0.12 Y 0.11 R 0.1 D 0.08 I 0.02 HN Overlap>> 1.S104 1.S104 C Shift Assignments>> C :: 178.180 CA :: 57.152 CB :: 41.721 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.784 HA :: 4.469 HB2 :: 2.876 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 :: 118.293 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.I87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 176.953 CA :: 64.000 CB :: 38.028 CG1 :: 29.211 CG2 :: 19.210 CD1 :: 13.584 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 :: 7.753 HA :: 3.866 HB :: 2.304 HG12 :: 1.498 HG13 :: 1.844 HG21 :: 1.151 HG22 :: 1.151 HG23 :: 1.151 HD11 :: 1.121 HD12 :: 1.121 HD13 :: 1.121 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 :: 118.980 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.V88 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 :: 177.763 CA :: 65.657 CB :: 32.490 CG1 :: 21.775 CG2 :: 22.890 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 :: 7.895 HA :: 3.874 HB :: 2.096 HG11 :: 1.010 HG12 :: 1.010 HG13 :: 1.010 HG21 :: 1.069 HG22 :: 1.069 HG23 :: 1.069 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 :: 114.392 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.28 D 0.23 C 0.15 Y 0.11 F 0.1 L 0.07 C Shift Assignments>> C :: 175.300 CA :: 54.190 CB :: 39.343 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 :: 7.960 HA :: 4.822 HB2 :: 2.951 HD21 :: 7.034 HD22 :: 7.752 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 :: 116.417 ND2 :: 113.547 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 173.736 CA :: 61.421 CB :: 69.819 CG2 :: 21.145 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 :: 7.407 HA :: 4.450 HB :: 4.076 HG21 :: 1.148 HG22 :: 1.148 HG23 :: 1.148 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 :: 115.094 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.33 I 0.04 C 0.03 V 0.01 C Shift Assignments>> C :: 178.596 CA :: 55.435 CB :: 18.542 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.681 HA :: 4.113 HB1 :: 1.467 HB2 :: 1.467 HB3 :: 1.467 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.096 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.R92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.34 G 0.16 K 0.07 HN Overlap>> 1.H107 1.T100 1.H107 1.T100 C Shift Assignments>> C :: 172.266 CA :: 53.053 CB :: 31.900 CG :: 26.953 CD :: 43.514 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 :: 8.088 HA :: 4.778 HB2 :: 1.607 HB3 :: 1.803 HG2 :: 1.379 HG3 :: 1.468 HD2 :: 2.888 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 :: 116.864 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.P93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 173.957 CA :: 62.911 CB :: 33.558 CG :: 27.742 CD :: 51.117 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 :: 4.416 HB2 :: 1.921 HB3 :: 2.496 HG2 :: 1.942 HG3 :: 2.213 HD2 :: 3.527 HD3 :: 3.858 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.D94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 D 0.2 K 0.17 C 0.1 F 0.08 R 0.07 Y 0.06 N 0.04 C Shift Assignments>> C :: 176.151 CA :: 54.963 CB :: 41.676 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 :: 8.453 HA :: 4.450 HB2 :: 2.720 HB3 :: 2.935 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.413 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.37 M 0.12 I 0.07 K 0.01 Q 0.01 C Shift Assignments>> C :: 178.134 CA :: 57.796 CB :: 31.343 CG :: 36.805 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 :: 8.354 HA :: 4.858 HB2 :: 2.122 HB3 :: 2.236 HG2 :: 2.376 HG3 :: 2.423 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 :: 127.875 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K96 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 :: 179.557 CA :: 59.768 CB :: 31.833 CG :: 25.515 CD :: 29.266 CE :: 41.768 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.164 HA :: 4.009 HB2 :: 1.959 HG2 :: 1.400 HG3 :: 1.494 HD2 :: 1.720 HE2 :: 2.998 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.834 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.38 I 0.03 C 0.03 C Shift Assignments>> C :: 180.271 CA :: 55.142 CB :: 18.439 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.736 HA :: 4.079 HB1 :: 1.418 HB2 :: 1.418 HB3 :: 1.418 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.377 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 I 0.06 C Shift Assignments>> C :: 177.818 CA :: 65.972 CB :: 36.584 CG1 :: 30.467 CG2 :: 12.932 CD1 :: 17.966 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 :: 8.052 HA :: 3.668 HB :: 2.382 HG12 :: 1.224 HG13 :: 1.860 HG21 :: 1.002 HG22 :: 1.002 HG23 :: 1.002 HD11 :: 0.314 HD12 :: 0.314 HD13 :: 0.314 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.983 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.M99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.26 C 0.22 K 0.09 W 0.08 M 0.06 Q 0.06 P 0.05 R 0.05 E 0.03 H 0.02 I 0.02 C Shift Assignments>> C :: 178.381 CA :: 60.416 CB :: 32.998 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 :: 8.701 HA :: 3.047 HB2 :: 1.640 HB3 :: 1.775 HG2 :: 1.487 HG3 :: 1.720 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 :: 118.508 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 1.R92 1.H107 1.R92 1.H107 C Shift Assignments>> C :: 176.161 CA :: 67.334 CB :: 68.423 CG2 :: 21.290 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.037 HA :: 3.727 HB :: 4.265 HG21 :: 1.198 HG22 :: 1.198 HG23 :: 1.198 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.859 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 F 0.21 Y 0.18 C 0.16 C Shift Assignments>> C :: 178.359 CA :: 61.677 CB :: 39.511 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 :: 7.995 HA :: 4.485 HB2 :: 2.979 HB3 :: 3.106 HD1 :: 6.996 HD2 :: 6.996 HE1 :: 6.603 HE2 :: 6.603 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 :: 124.965 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V102 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 :: 179.085 CA :: 67.521 CB :: 31.454 CG1 :: 24.362 CG2 :: 23.024 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 :: 9.143 HA :: 3.540 HB :: 1.845 HG11 :: 0.358 HG12 :: 0.358 HG13 :: 0.358 HG21 :: 1.081 HG22 :: 1.081 HG23 :: 1.081 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 :: 118.963 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.060 CA :: 62.799 CB :: 62.681 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.568 HA :: 4.003 HB2 :: 3.913 HB3 :: 4.070 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 :: 116.602 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.D86 1.D86 C Shift Assignments>> C :: 177.240 CA :: 62.842 CB :: 63.152 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.723 HA :: 4.333 HB2 :: 3.699 HB3 :: 3.982 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.239 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 C 0.18 Y 0.17 F 0.16 E 0.02 C Shift Assignments>> C :: 176.387 CA :: 61.390 CB :: 38.272 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.822 HA :: 3.800 HB2 :: 3.080 HD1 :: 7.275 HD2 :: 7.275 HE1 :: 6.870 HE2 :: 6.870 HZ :: 7.162 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.735 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Y106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 C 0.2 Y 0.17 F 0.13 E 0.04 V 0.01 C Shift Assignments>> C :: 177.849 CA :: 61.255 CB :: 37.788 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 :: 7.791 HA :: 3.254 HB2 :: 1.984 HB3 :: 2.784 HD1 :: 5.450 HD2 :: 5.450 HE1 :: 6.244 HE2 :: 6.244 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 :: 119.966 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 C 0.14 E 0.13 R 0.11 I 0.1 H 0.08 Q 0.07 K 0.07 V 0.05 M 0.03 HN Overlap>> 1.R92 1.R92 1.T100 1.T100 C Shift Assignments>> C :: 177.726 CA :: 59.609 CB :: 29.956 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 :: 8.008 HA :: 4.052 HB2 :: 3.063 HB3 :: 3.137 HD2 :: 7.107 HE1 :: 7.990 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 :: 116.818 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.A108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.42 C 0.02 I 0.02 C Shift Assignments>> C :: 179.694 CA :: 54.830 CB :: 18.191 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.590 HA :: 3.997 HB1 :: 0.970 HB2 :: 0.970 HB3 :: 0.970 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.375 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.19 C 0.19 F 0.17 D 0.16 N 0.13 L 0.06 I 0.03 E 0.02 C Shift Assignments>> C :: 177.090 CA :: 55.778 CB :: 39.229 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.754 HA :: 5.048 HB2 :: 2.679 HB3 :: 3.055 HD1 :: 7.094 HD2 :: 7.094 HE1 :: 7.199 HE2 :: 7.199 HZ :: 7.141 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 :: 113.950 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.S110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.387 CA :: 60.194 CB :: 63.193 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.781 HA :: 4.289 HB2 :: 3.435 HB3 :: 3.566 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 :: 116.293 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G111 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 :: 173.811 CA :: 45.647 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.272 HA2 :: 3.781 HA3 :: 3.946 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.228 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.2 C 0.03 L 0.01 C Shift Assignments>> C :: 176.988 CA :: 52.573 CB :: 19.714 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.921 HA :: 4.429 HB1 :: 1.490 HB2 :: 1.490 HB3 :: 1.490 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.864 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.22 M 0.19 Q 0.15 R 0.08 E 0.03 HN Overlap>> 1.Q27 1.Q27 C Shift Assignments>> C :: 180.949 CA :: 57.738 CB :: 30.266 CG :: 32.195 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 :: 8.073 HA :: 4.197 HB2 :: 1.989 HB3 :: 2.186 HG2 :: 2.375 HE21 :: 6.859 HE22 :: 7.533 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 125.128 NE2 :: 112.498 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) ########################################################################### Overall Results: #Consistent: 108 #Clerical: 0 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 108 #Suspicious: 2 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 113 #Suspicious: 0 C Shift Results: #Consistent: 441 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 742 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 0 N Shift Results: #Consistent: 114 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K7 Typing: Suspicious 1.K7 CG = 29.858(S), Expected = 24.91, Std = 1.3100, ChiSquare = 1.5867e-04 1.K17 HG2 = 0.219(S), Expected = 1.38, Std = 0.2700, ChiSquare = 1.7080e-05 1.A38 HB1 = 0.293(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.3738e-05 1.A38 HB2 = 0.293(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.3738e-05 1.A38 HB3 = 0.293(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.3738e-05 1.A41 HB1 = 0.530(S), Expected = 1.38, Std = 0.2500, ChiSquare = 6.7386e-04 1.A41 HB2 = 0.530(S), Expected = 1.38, Std = 0.2500, ChiSquare = 6.7386e-04 1.A41 HB3 = 0.530(S), Expected = 1.38, Std = 0.2500, ChiSquare = 6.7386e-04 1.I51 Typing: Suspicious 1.I51 CG2 = 10.935(S), Expected = 17.36, Std = 1.6000, ChiSquare = 5.9288e-05