Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.V1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.83 C 0.14 C Shift Assignments>> CA :: 63.825 CB :: 31.954 CG1 :: 21.795 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>> HA :: 4.130 HB :: 2.200 HG11 :: 0.790 HG12 :: 0.790 HG13 :: 0.790 HG21 :: 0.885 HG22 :: 0.885 HG23 :: 0.885 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) FLAG polypeptide(L) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.44 C 0.31 E 0.2 K 0.02 C Shift Assignments>> CA :: 60.949 CB :: 28.911 CG :: 36.799 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 :: 9.480 HA :: 4.096 HB2 :: 2.002 HB3 :: 1.990 HG2 :: 2.350 HG3 :: 2.368 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 :: 122.537 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.45 C 0.02 I 0.02 C Shift Assignments>> CA :: 54.666 CB :: 18.290 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.045 HA :: 3.990 HB1 :: 1.140 HB2 :: 1.140 HB3 :: 1.140 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.639 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.25 I 0.2 C 0.18 L 0.02 K 0.02 D 0.01 C Shift Assignments>> CA :: 59.636 CB :: 39.878 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 :: 8.009 HA :: 4.329 HB2 :: 2.975 HB3 :: 3.214 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 :: 111.896 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 P 0.2 C 0.13 R 0.08 W 0.05 K 0.02 Q 0.02 E 0.01 H 0.01 L 0.01 HN Overlap>> 1.R78 1.R78 C Shift Assignments>> CA :: 61.273 CB :: 26.737 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.450 HA :: 4.480 HB2 :: 3.261 HB3 :: 2.658 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 :: 117.298 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 M 0.1 C 0.02 C Shift Assignments>> CA :: 50.874 CB :: 19.601 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.420 HA :: 4.130 HB1 :: 0.590 HB2 :: 0.590 HB3 :: 0.590 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.037 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T7 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>> CA :: 63.054 CB :: 68.898 CG2 :: 21.520 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 :: 7.876 HA :: 4.572 HB :: 3.866 HG21 :: 0.981 HG22 :: 0.981 HG23 :: 0.981 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 :: 116.250 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.2 C 0.16 K 0.16 R 0.11 H 0.11 W 0.09 Q 0.07 E 0.06 V 0.01 C Shift Assignments>> CA :: 55.240 CB :: 32.220 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 :: 9.716 HA :: 5.220 HB2 :: 3.143 HB3 :: 3.084 HE1 :: 10.076 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 128.417 NE1 :: 129.938 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.35 R 0.2 M 0.01 G 0.01 C Shift Assignments>> CA :: 54.460 CB :: 35.683 CG :: 24.897 CD :: 29.368 CE :: 42.166 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 :: 9.774 HA :: 5.320 HB2 :: 1.751 HB3 :: 1.860 HG2 :: 1.498 HG3 :: 1.353 HD2 :: 1.632 HD3 :: 1.620 HE2 :: 2.850 HE3 :: 2.850 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.542 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.27 R 0.14 G 0.06 C Shift Assignments>> CA :: 56.152 CB :: 43.108 CG :: 26.707 CD1 :: 26.532 CD2 :: 23.571 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 :: 7.768 HA :: 3.899 HB2 :: 1.503 HB3 :: 1.499 HG :: 1.278 HD11 :: 0.784 HD12 :: 0.784 HD13 :: 0.784 HD21 :: 0.270 HD22 :: 0.270 HD23 :: 0.270 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 :: 125.890 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 61.772 CB :: 69.681 CG2 :: 20.749 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.547 HA :: 4.482 HB :: 4.100 HG21 :: 1.129 HG22 :: 1.129 HG23 :: 1.129 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.846 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.22 A 0.19 D 0.14 L 0.07 M 0.05 C 0.05 H 0.05 Q 0.03 R 0.03 K 0.03 W 0.02 Y 0.02 F 0.01 E 0.01 C Shift Assignments>> CA :: 53.519 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 :: 7.646 HA :: 4.790 HB2 :: 2.660 HB3 :: 2.500 HD21 :: 7.780 HD22 :: 7.226 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.092 ND2 :: 111.649 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.305 CB :: 64.561 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.976 HB2 :: 3.338 HB3 :: 3.631 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.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.37 C 0.31 Q 0.17 E 0.08 K 0.04 C Shift Assignments>> CA :: 55.016 CB :: 31.973 CG :: 33.815 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.331 HA :: 4.760 HB2 :: 1.960 HB3 :: 2.120 HG2 :: 2.277 HG3 :: 2.279 HE21 :: 7.649 HE22 :: 6.890 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 :: 128.188 NE2 :: 112.675 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 N 0.25 C 0.14 Y 0.1 F 0.09 L 0.09 K 0.01 C Shift Assignments>> CA :: 54.045 CB :: 39.791 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.393 HA :: 4.759 HB2 :: 2.670 HB3 :: 3.733 HD21 :: 7.324 HD22 :: 6.725 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 :: 123.141 ND2 :: 114.563 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 I 0.19 C 0.17 K 0.03 L 0.03 D 0.01 HN Overlap>> 1.D17 1.D17 C Shift Assignments>> CA :: 59.724 CB :: 40.192 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 :: 8.768 HA :: 4.390 HB2 :: 2.850 HB3 :: 3.120 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.417 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.18 C 0.14 Y 0.13 R 0.11 L 0.11 I 0.04 D 0.03 HN Overlap>> 1.F16 1.F16 C Shift Assignments>> CA :: 58.598 CB :: 41.806 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 :: 8.683 HA :: 4.210 HB2 :: 2.478 HB3 :: 2.830 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.386 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 I 0.31 E 0.25 K 0.05 C Shift Assignments>> CA :: 59.396 CB :: 28.355 CG :: 36.850 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 :: 8.227 HA :: 3.710 HB2 :: 1.980 HB3 :: 1.860 HG2 :: 2.410 HG3 :: 2.330 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 :: 118.556 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 F 0.15 C 0.14 Y 0.13 C Shift Assignments>> CA :: 62.695 CB :: 39.231 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 :: 7.629 HA :: 3.866 HB2 :: 2.934 HB3 :: 2.812 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.655 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 M 0.21 E 0.17 Q 0.06 I 0.02 K 0.01 C Shift Assignments>> CA :: 60.105 CB :: 34.669 CG :: 32.473 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 :: 8.254 HA :: 3.180 HB2 :: 2.025 HB3 :: 2.025 HG2 :: 1.331 HG3 :: 1.323 HE1 :: 2.040 HE2 :: 2.040 HE3 :: 2.040 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.396 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.4 R 0.14 M 0.01 C Shift Assignments>> CA :: 60.107 CB :: 32.402 CG :: 25.231 CD :: 29.648 CE :: 41.655 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 :: 8.551 HA :: 3.670 HB2 :: 1.750 HB3 :: 1.754 HG2 :: 1.350 HG3 :: 1.143 HD2 :: 1.550 HD3 :: 1.550 HE2 :: 2.800 HE3 :: 2.800 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.724 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.4 I 0.03 C 0.02 C Shift Assignments>> CA :: 54.857 CB :: 17.992 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.074 HA :: 4.000 HB1 :: 1.550 HB2 :: 1.550 HB3 :: 1.550 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.792 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.25 G 0.14 R 0.06 A 0.01 C Shift Assignments>> CA :: 55.472 CB :: 43.709 CG :: 26.703 CD1 :: 23.548 CD2 :: 25.020 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 :: 7.346 HA :: 3.351 HB2 :: 1.090 HB3 :: 1.123 HG :: 0.977 HD11 :: 0.151 HD12 :: 0.151 HD13 :: 0.151 HD21 :: 0.167 HD22 :: 0.167 HD23 :: 0.167 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 :: 117.046 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.5 L 0.19 R 0.14 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.605 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.645 HA2 :: 3.530 HA3 :: 4.098 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.773 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.21 C Shift Assignments>> CA :: 63.076 CB :: 31.506 CG1 :: 22.422 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 :: 7.615 HA :: 3.610 HB :: 1.320 HG11 :: 0.726 HG12 :: 0.726 HG13 :: 0.726 HG21 :: 0.870 HG22 :: 0.870 HG23 :: 0.870 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 :: 122.955 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.1 C 0.08 R 0.04 C Shift Assignments>> CA :: 45.164 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.935 HA2 :: 3.960 HA3 :: 3.920 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.713 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.54 F 0.16 C 0.14 Y 0.13 C Shift Assignments>> CA :: 62.629 CB :: 39.428 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 :: 8.665 HA :: 3.770 HB2 :: 3.180 HB3 :: 2.950 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.888 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.29 I 0.05 C 0.02 C Shift Assignments>> CA :: 55.352 CB :: 17.625 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.840 HA :: 3.880 HB1 :: 1.370 HB2 :: 1.370 HB3 :: 1.370 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.430 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 65.823 CB :: 68.137 CG2 :: 22.602 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 :: 7.599 HA :: 3.612 HB :: 3.830 HG21 :: 0.845 HG22 :: 0.845 HG23 :: 0.845 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 :: 116.503 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.2 L 0.03 G 0.01 HN Overlap>> 1.K100 1.L91 1.K100 1.L91 C Shift Assignments>> CA :: 60.039 CB :: 29.603 CG :: 25.353 CD :: 41.951 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 :: 8.460 HA :: 3.676 HB2 :: 1.590 HB3 :: 1.590 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 123.502 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.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.23 Q 0.23 R 0.09 E 0.08 I 0.03 M 0.01 C Shift Assignments>> CA :: 58.956 CB :: 28.036 CG :: 33.697 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.745 HA :: 3.741 HB2 :: 1.850 HB3 :: 1.832 HG2 :: 1.931 HG3 :: 1.928 HE21 :: 6.859 HE22 :: 6.769 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 116.557 NE2 :: 114.329 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.08 I 0.01 C Shift Assignments>> CA :: 65.034 CB :: 31.618 CG1 :: 21.326 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 6.814 HA :: 3.546 HB :: 1.667 HG11 :: 0.442 HG12 :: 0.442 HG13 :: 0.442 HG21 :: 0.730 HG22 :: 0.730 HG23 :: 0.730 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 :: 117.966 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.68 C 0.22 L 0.03 P 0.02 A 0.02 C Shift Assignments>> CA :: 47.354 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.657 HA2 :: 3.337 HA3 :: 3.551 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.687 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 Y 0.18 C 0.17 F 0.16 N 0.13 L 0.08 I 0.02 E 0.01 K 0.01 C Shift Assignments>> CA :: 55.576 CB :: 39.455 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 :: 8.297 HA :: 4.750 HB2 :: 2.708 HB3 :: 2.600 HD21 :: 7.414 HD22 :: 6.805 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.140 ND2 :: 113.484 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> CA :: 61.845 CB :: 33.074 CG1 :: 19.495 CG2 :: 20.753 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 :: 7.239 HA :: 4.480 HB :: 2.227 HG11 :: 0.918 HG12 :: 0.918 HG13 :: 0.918 HG21 :: 0.878 HG22 :: 0.878 HG23 :: 0.878 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 :: 112.485 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 63.938 CB :: 69.460 CG2 :: 21.585 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 :: 7.366 HA :: 4.136 HB :: 3.881 HG21 :: 1.205 HG22 :: 1.205 HG23 :: 1.205 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.621 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.45 P 0.28 C 0.14 W 0.02 I 0.02 K 0.01 C Shift Assignments>> CA :: 62.729 CB :: 33.301 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) FLAG polypeptide(L) 1.T39 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>> CA :: 62.023 CB :: 70.936 CG2 :: 21.553 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 :: 8.462 HA :: 5.200 HB :: 3.970 HG21 :: 1.155 HG22 :: 1.155 HG23 :: 1.155 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.441 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 C Shift Assignments>> CA :: 62.026 CB :: 34.890 CG1 :: 20.854 CG2 :: 21.247 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 :: 9.755 HA :: 5.041 HB :: 1.648 HG11 :: 0.640 HG12 :: 0.640 HG13 :: 0.640 HG21 :: 0.809 HG22 :: 0.809 HG23 :: 0.809 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 129.409 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.28 C Shift Assignments>> CA :: 61.061 CB :: 40.471 CG1 :: 27.857 CG2 :: 18.040 CD1 :: 14.740 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 :: 9.879 HA :: 5.016 HB :: 1.647 HG12 :: 1.170 HG13 :: 1.490 HG21 :: 0.770 HG22 :: 0.770 HG23 :: 0.770 HD11 :: 0.780 HD12 :: 0.780 HD13 :: 0.780 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 :: 128.841 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.4 C Shift Assignments>> CA :: 60.502 CB :: 38.000 CG1 :: 28.693 CG2 :: 15.451 CD1 :: 12.191 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 :: 8.380 HA :: 5.212 HB :: 2.502 HG12 :: 0.983 HG13 :: 0.987 HG21 :: 0.717 HG22 :: 0.717 HG23 :: 0.717 HD11 :: 0.982 HD12 :: 0.982 HD13 :: 0.982 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 :: 130.835 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 T 0.04 HN Overlap>> 1.D98 1.D98 C Shift Assignments>> CA :: 57.008 CB :: 65.875 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.288 HA :: 4.710 HB2 :: 3.719 HB3 :: 3.611 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 :: 122.686 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.32 C 0.32 E 0.18 Q 0.12 K 0.03 C Shift Assignments>> CA :: 54.905 CB :: 31.775 CG :: 34.949 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 :: 8.500 HA :: 4.880 HB2 :: 1.910 HB3 :: 1.760 HG2 :: 2.030 HG3 :: 2.200 HE21 :: 6.751 HE22 :: 7.336 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 :: 118.702 NE2 :: 111.058 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.27 M 0.18 Q 0.11 K 0.09 HN Overlap>> 1.Q95 1.Q95 C Shift Assignments>> CA :: 54.456 CB :: 30.499 CG :: 35.517 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 :: 8.524 HA :: 4.400 HB2 :: 1.540 HB3 :: 1.710 HG2 :: 1.950 HG3 :: 1.950 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.336 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 C 0.24 P 0.04 A 0.03 L 0.02 N 0.01 C Shift Assignments>> CA :: 47.525 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.979 HA2 :: 3.540 HA3 :: 3.874 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.734 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.16 L 0.13 C 0.12 F 0.1 Y 0.09 K 0.05 C Shift Assignments>> CA :: 54.344 CB :: 40.350 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 :: 8.756 HA :: 4.510 HB2 :: 2.640 HB3 :: 2.640 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 :: 127.315 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.38 R 0.1 M 0.01 G 0.01 C Shift Assignments>> CA :: 54.330 CB :: 34.632 CG :: 24.552 CD :: 28.701 CE :: 41.969 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 :: 7.786 HA :: 4.511 HB2 :: 1.587 HB3 :: 1.542 HG2 :: 1.370 HG3 :: 1.020 HD2 :: 1.310 HD3 :: 1.250 HE2 :: 2.750 HE3 :: 2.750 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.140 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> CA :: 61.070 CB :: 32.277 CG1 :: 21.195 CG2 :: 21.575 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 :: 8.590 HA :: 4.104 HB :: 0.799(S) HG11 :: 0.458 HG12 :: 0.458 HG13 :: 0.458 HG21 :: 0.604 HG22 :: 0.604 HG23 :: 0.604 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 :: 125.848 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.53 C 0.46 C Shift Assignments>> CA :: 60.054 CB :: 33.745 CG1 :: 20.750 CG2 :: 20.566 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 :: 8.590 HA :: 4.579 HB :: 1.740 HG11 :: 0.660 HG12 :: 0.660 HG13 :: 0.660 HG21 :: 0.509 HG22 :: 0.509 HG23 :: 0.509 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 :: 125.654 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 HN Overlap>> 1.E61 1.E61 C Shift Assignments>> CA :: 61.285 CB :: 39.166 CG1 :: 26.784 CG2 :: 16.030 CD1 :: 12.178 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 :: 8.683 HA :: 4.790 HB :: 1.730 HG12 :: 0.970 HG13 :: 0.960 HG21 :: 0.563 HG22 :: 0.563 HG23 :: 0.563 HD11 :: 0.760 HD12 :: 0.760 HD13 :: 0.760 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.345 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.3 K 0.23 G 0.09 C Shift Assignments>> CA :: 54.792 CB :: 32.703 CG :: 28.604 CD :: 43.432 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 :: 9.498 HA :: 5.132 HB2 :: 1.760 HB3 :: 1.640 HG2 :: 1.660 HG3 :: 1.430 HD2 :: 3.069 HD3 :: 3.069 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 :: 133.017 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.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> CA :: 62.313 CB :: 69.386 CG2 :: 21.243 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.037 HA :: 4.973 HB :: 4.295 HG21 :: 1.051 HG22 :: 1.051 HG23 :: 1.051 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 :: 122.096 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.21 G 0.12 R 0.08 C Shift Assignments>> CA :: 53.519 CB :: 43.424 CG :: 27.439 CD1 :: 25.033 CD2 :: 25.033 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 :: 9.709 HA :: 5.016 HB2 :: 1.340 HB3 :: 1.678 HG :: 1.460 HD11 :: 0.771 HD12 :: 0.771 HD13 :: 0.771 HD21 :: 0.774 HD22 :: 0.774 HD23 :: 0.774 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 :: 127.334 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 S 0.07 C Shift Assignments>> CA :: 58.165 CB :: 68.197 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.576 HA :: 4.888 HB2 :: 3.955 HB3 :: 4.050 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 :: 115.810 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.95 C 0.04 C Shift Assignments>> CA :: 63.688 CB :: 68.620 CG2 :: 21.866 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>> HA :: 4.004 HB :: 4.220 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) FLAG polypeptide(L) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.21 C 0.16 K 0.11 I 0.09 L 0.07 D 0.03 R 0.02 C Shift Assignments>> CA :: 58.728 CB :: 40.745 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 :: 7.645 HA :: 4.532 HB2 :: 2.680 HB3 :: 3.082 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.312 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.35 R 0.12 M 0.02 C Shift Assignments>> CA :: 55.688 CB :: 35.984 CG :: 24.364 CD :: 29.478 CE :: 41.641 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 :: 6.970 HA :: 4.130 HB2 :: 1.337 HB3 :: 1.340 HG2 :: 0.830 HG3 :: 1.031 HD2 :: 1.466 HD3 :: 1.484 HE2 :: 2.681 HE3 :: 2.681 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 :: 116.468 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.26 C 0.13 L 0.05 F 0.04 Y 0.04 C Shift Assignments>> CA :: 51.651 CB :: 39.679 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 :: 8.439 HA :: 5.935 HB2 :: 2.590 HB3 :: 2.810 HD21 :: 7.376 HD22 :: 6.436 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 :: 122.171 ND2 :: 111.529 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.75 C 0.23 C Shift Assignments>> CA :: 60.099 CB :: 72.394 CG2 :: 20.604 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.478 HA :: 4.795 HB :: 4.333 HG21 :: 0.957 HG22 :: 0.957 HG23 :: 0.957 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.634 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 E 0.21 M 0.18 I 0.01 HN Overlap>> 1.I51 1.I51 C Shift Assignments>> CA :: 56.359 CB :: 33.097 CG :: 36.905 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 :: 8.688 HA :: 5.068 HB2 :: 1.830 HB3 :: 1.830 HG2 :: 1.984 HG3 :: 1.984 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 :: 123.264 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 C 0.47 G 0.02 C Shift Assignments>> CA :: 60.084 CB :: 42.030 CG1 :: 25.907 CG2 :: 19.328 CD1 :: 14.065 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 :: 8.378 HA :: 4.793 HB :: 1.825 HG12 :: 1.620 HG13 :: 1.620 HG21 :: 1.200 HG22 :: 1.200 HG23 :: 1.200 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.953 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.917 CB :: 65.210 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.129 HA :: 5.210 HB2 :: 3.388 HB3 :: 3.507 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 :: 116.004 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F64 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.22 L 0.15 F 0.14 C 0.13 Y 0.12 K 0.09 N 0.08 I 0.01 R 0.01 C Shift Assignments>> CA :: 55.464 CB :: 40.549 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 :: 8.086 HA :: 4.620 HB2 :: 2.680 HB3 :: 1.620(S) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.125 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Q65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 M 0.22 Q 0.2 E 0.15 K 0.1 C Shift Assignments>> CA :: 53.896 CB :: 30.611 CG :: 34.652 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 :: 8.873 HA :: 4.779 HB2 :: 1.810 HB3 :: 2.000 HG2 :: 2.310 HG3 :: 2.270 HE21 :: 7.549 HE22 :: 6.791 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 :: 118.282 NE2 :: 112.268 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.39 R 0.03 C Shift Assignments>> CA :: 56.471 CB :: 40.686 CG :: 27.124 CD1 :: 26.282 CD2 :: 23.443 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 :: 9.216 HA :: 4.395 HB2 :: 1.560 HB3 :: 1.770 HG :: 1.760 HD11 :: 0.888 HD12 :: 0.888 HD13 :: 0.888 HD21 :: 0.738 HD22 :: 0.738 HD23 :: 0.738 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.213 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> CA :: 45.500 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.540 HA2 :: 3.410 HA3 :: 4.200 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.687 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 M 0.29 E 0.23 Q 0.09 K 0.03 C Shift Assignments>> CA :: 54.825 CB :: 31.608 CG :: 35.375 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 :: 7.747 HA :: 4.757 HB2 :: 1.947 HB3 :: 1.947 HG2 :: 2.206 HG3 :: 2.206 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 :: 121.145 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.35 M 0.08 I 0.07 K 0.01 C Shift Assignments>> CA :: 56.695 CB :: 31.004 CG :: 37.659 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 :: 8.975 HA :: 4.978 HB2 :: 1.890 HB3 :: 1.890 HG2 :: 2.051 HG3 :: 2.054 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 :: 131.349 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 K 0.19 D 0.17 C 0.1 R 0.09 F 0.09 Y 0.07 N 0.02 C Shift Assignments>> CA :: 55.464 CB :: 41.806 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 :: 9.457 HA :: 5.130 HB2 :: 3.190 HB3 :: 3.230 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.130 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.21 K 0.14 C 0.1 N 0.07 F 0.07 Y 0.05 R 0.05 C Shift Assignments>> CA :: 54.188 CB :: 41.551 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 :: 8.520 HA :: 5.130 HB2 :: 2.579 HB3 :: 2.653 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.544 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 0.58 M 0.26 E 0.13 Q 0.01 C Shift Assignments>> CA :: 54.680 CB :: 33.521 CG :: 36.115 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 :: 8.721 HA :: 4.700 HB2 :: 1.740 HB3 :: 1.726 HG2 :: 2.240 HG3 :: 2.240 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.742 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T73 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>> CA :: 61.644 CB :: 69.379 CG2 :: 21.479 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.015 HA :: 5.317 HB :: 3.946 HG21 :: 1.146 HG22 :: 1.146 HG23 :: 1.146 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 126.613 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.71 C 0.28 C Shift Assignments>> CA :: 61.722 CB :: 70.871 CG2 :: 23.759 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 :: 8.914 HA :: 4.346 HB :: 4.279 HG1 :: 5.960 HG21 :: 0.899 HG22 :: 0.899 HG23 :: 0.899 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.479 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.45 C 0.03 I 0.01 C Shift Assignments>> CA :: 54.680 CB :: 18.802 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.515 HA :: 3.828 HB1 :: 1.333 HB2 :: 1.333 HB3 :: 1.333 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.160 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.16 C 0.16 Y 0.06 F 0.05 L 0.02 E 0.01 C Shift Assignments>> CA :: 52.530 CB :: 38.646 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 :: 9.026 HA :: 4.424 HB2 :: 2.704 HB3 :: 2.036 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 :: 111.166 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 Y 0.22 F 0.16 N 0.11 D 0.08 E 0.07 I 0.04 L 0.02 M 0.01 C Shift Assignments>> CA :: 56.148 CB :: 38.335 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 :: 7.936 HA :: 3.922 HB2 :: 2.637 HB3 :: 2.745 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 :: 115.578 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.R78 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.38 K 0.38 R 0.2 G 0.01 L 0.01 HN Overlap>> 1.C5 1.C5 C Shift Assignments>> CA :: 55.728 CB :: 30.916 CG :: 24.390 CD :: 42.307 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 :: 7.460 HA :: 4.117 HB2 :: 1.144 HB3 :: 0.506(S) HG2 :: 1.032 HG3 :: 0.816 HD2 :: 2.353(S) HD3 :: 0.262(A) 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 :: 117.297 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>> (HD3 > HB2 : 0.9950) (HD3 > HB3 : 0.9958) (HD3 > HG2 : 0.9974) (HD3 > HG3 : 0.9982) FLAG polypeptide(L) 1.N79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.18 C 0.15 Y 0.07 F 0.05 L 0.03 C Shift Assignments>> CA :: 52.820 CB :: 38.799 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 :: 8.707 HA :: 5.158 HB2 :: 2.690 HB3 :: 2.690 HD21 :: 7.547 HD22 :: 6.927 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 :: 122.575 ND2 :: 114.044 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.C80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 R 0.13 M 0.13 W 0.12 K 0.12 E 0.11 H 0.1 Q 0.06 V 0.03 I 0.01 HN Overlap>> 1.S85 1.S85 C Shift Assignments>> CA :: 57.413 CB :: 31.622 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.167 HA :: 5.162 HB2 :: 2.785 HB3 :: 2.535 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 :: 121.281 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.K81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.34 R 0.17 M 0.02 G 0.01 C Shift Assignments>> CA :: 54.613 CB :: 33.298 CG :: 24.074 CD :: 28.281 CE :: 42.122 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 :: 9.045 HA :: 4.840 HB2 :: 1.760 HB3 :: 1.760 HG2 :: 1.420 HG3 :: 1.342 HD2 :: 1.530 HD3 :: 1.530 HE2 :: 2.840 HE3 :: 2.842 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.974 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S82 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.5 T 0.49 C Shift Assignments>> CA :: 56.721 CB :: 67.331 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.059 HA :: 5.712 HB2 :: 2.031(S) HB3 :: 3.115 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 :: 125.013 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 V 0.42 I 0.07 M 0.04 C Shift Assignments>> CA :: 61.474 CB :: 35.538 CG1 :: 20.757 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 :: 8.198 HA :: 4.089 HB :: 1.804 HG11 :: 0.720 HG12 :: 0.720 HG13 :: 0.720 HG21 :: 0.720 HG22 :: 0.720 HG23 :: 0.720 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 :: 117.933 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V84 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.65 V 0.34 C Shift Assignments>> CA :: 59.923 CB :: 32.277 CG1 :: 18.575 CG2 :: 21.607 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 :: 9.754 HA :: 5.180 HB :: 0.966 HG11 :: 0.397 HG12 :: 0.397 HG13 :: 0.397 HG21 :: -0.489(S) HG22 :: -0.489(S) HG23 :: -0.489(S) 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 :: 131.437 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 T 0.03 HN Overlap>> 1.C80 1.C80 C Shift Assignments>> CA :: 56.721 CB :: 65.875 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.166 HA :: 4.710 HB2 :: 3.712 HB3 :: 3.614 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 121.237 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.22 G 0.13 R 0.07 C Shift Assignments>> CA :: 53.976 CB :: 43.561 CG :: 27.229 CD1 :: 25.021 CD2 :: 25.021 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 :: 8.787 HA :: 5.003 HB2 :: 1.346 HB3 :: 1.682 HG :: 1.442 HD11 :: 0.770 HD12 :: 0.770 HD13 :: 0.770 HD21 :: 0.770 HD22 :: 0.770 HD23 :: 0.770 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 :: 123.465 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.19 N 0.14 C 0.11 K 0.08 F 0.04 R 0.03 Y 0.03 C Shift Assignments>> CA :: 52.421 CB :: 41.555 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 :: 9.039 HA :: 4.762 HB2 :: 2.331 HB3 :: 2.609 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 :: 127.388 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 C 0.25 P 0.04 A 0.03 L 0.02 N 0.01 C Shift Assignments>> CA :: 47.572 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.796 HA2 :: 3.540 HA3 :: 3.979 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.517 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.19 L 0.14 C 0.11 F 0.07 Y 0.06 K 0.05 C Shift Assignments>> CA :: 53.561 CB :: 40.574 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 :: 8.651 HA :: 4.710 HB2 :: 2.760 HB3 :: 2.760 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 :: 126.933 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.37 R 0.16 M 0.02 C Shift Assignments>> CA :: 55.431 CB :: 34.305 CG :: 24.915 CD :: 29.332 CE :: 41.864 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 :: 7.904 HA :: 4.905 HB2 :: 1.911 HB3 :: 1.536 HG2 :: 1.290 HG3 :: 1.290 HD2 :: 1.530 HD3 :: 1.530 HE2 :: 2.887 HE3 :: 2.891 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.746 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 G 0.25 C 0.17 A 0.01 HN Overlap>> 1.K100 1.K100 1.R30 1.R30 C Shift Assignments>> CA :: 53.449 CB :: 44.089 CG :: 26.200 CD1 :: 24.221 CD2 :: 24.260 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 :: 8.456 HA :: 4.798 HB2 :: 0.993 HB3 :: 0.596 HG :: 0.867 HD11 :: 0.321 HD12 :: 0.321 HD13 :: 0.321 HD21 :: 0.195 HD22 :: 0.195 HD23 :: 0.195 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 :: 123.495 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.22 M 0.02 HN Overlap>> 1.A124 1.A124 C Shift Assignments>> CA :: 62.741 CB :: 33.466 CG1 :: 21.019 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.614 HA :: 4.551 HB :: 1.989 HG11 :: 0.793 HG12 :: 0.793 HG13 :: 0.793 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 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 :: 131.318 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.H93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 C 0.27 Y 0.05 E 0.05 M 0.04 D 0.04 F 0.02 K 0.01 C Shift Assignments>> CA :: 52.423 CB :: 36.910 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 :: 9.146 HA :: 5.386 HB2 :: 2.714 HB3 :: 3.350 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 :: 131.821 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.I94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 C Shift Assignments>> CA :: 60.415 CB :: 40.378 CG1 :: 28.175 CG2 :: 17.659 CD1 :: 13.447 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 :: 4.480 HB :: 1.662 HG12 :: 1.456 HG13 :: 0.931 HG21 :: 0.830 HG22 :: 0.830 HG23 :: 0.830 HD11 :: 0.686 HD12 :: 0.686 HD13 :: 0.686 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.055 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Q95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.22 C 0.19 K 0.17 H 0.1 R 0.1 W 0.08 E 0.05 Q 0.04 V 0.01 HN Overlap>> 1.E45 1.E45 C Shift Assignments>> CA :: 54.680 CB :: 32.514 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 :: 8.522 HA :: 4.896 HB2 :: 1.680 HB3 :: 1.770 HG2 :: 2.162 HG3 :: 2.162 HE21 :: 7.007 HE22 :: 6.466 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 :: 126.314 NE2 :: 113.499 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 R 0.31 K 0.27 G 0.02 M 0.01 C Shift Assignments>> CA :: 56.029 CB :: 35.089 CG :: 25.653 CD :: 29.499 CE :: 42.698 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 :: 8.693 HA :: 5.493 HB2 :: 1.900 HB3 :: 1.860 HG2 :: 1.330 HG3 :: 1.390 HD2 :: 1.560 HD3 :: 1.543 HE2 :: 2.750 HE3 :: 2.750 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.330 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.W97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.18 M 0.16 Q 0.14 W 0.07 R 0.07 H 0.06 E 0.05 V 0.04 C Shift Assignments>> CA :: 57.255 CB :: 33.013 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 :: 8.376 HA :: 4.846 HB2 :: 3.060 HB3 :: 3.689 HE1 :: 10.169 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 128.697 NE1 :: 129.881 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.18 K 0.13 C 0.11 F 0.11 Y 0.09 N 0.07 R 0.03 HN Overlap>> 1.S43 1.S43 C Shift Assignments>> CA :: 55.128 CB :: 41.022 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 :: 9.221 HA :: 4.150 HB2 :: 2.230 HB3 :: 2.680 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.757 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> CA :: 46.060 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.392 HA2 :: 3.462 HA3 :: 3.862 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.482 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K100 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.41 C 0.38 R 0.15 M 0.03 G 0.01 HN Overlap>> 1.L91 1.R30 1.L91 1.R30 C Shift Assignments>> CA :: 54.858 CB :: 34.590 CG :: 24.390 CD :: 29.437 CE :: 42.282 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 :: 8.409 HA :: 4.250 HB2 :: 0.100(S) HB3 :: 0.980 HG2 :: 1.239 HG3 :: 1.170 HD2 :: 1.559 HD3 :: 1.559 HE2 :: 2.780 HE3 :: 2.700 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.464 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 M 0.19 E 0.1 C Shift Assignments>> CA :: 55.151 CB :: 34.039 CG :: 36.321 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 :: 8.121 HA :: 5.669 HB2 :: 1.802 HB3 :: 1.803 HG2 :: 1.992 HG3 :: 1.992 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 :: 119.201 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.72 C 0.25 A 0.01 C Shift Assignments>> CA :: 59.541 CB :: 72.126 CG2 :: 20.154 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.017 HA :: 5.206 HB :: 4.411 HG21 :: 1.111 HG22 :: 1.111 HG23 :: 1.111 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.092 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.32 L 0.23 C 0.13 D 0.12 R 0.11 N 0.02 K 0.01 F 0.01 Y 0.01 C Shift Assignments>> CA :: 51.657 CB :: 43.597 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 :: 8.026 HA :: 5.534 HB2 :: 2.304 HB3 :: 2.566 HD21 :: 7.804 HD22 :: 6.867 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 :: 120.720 ND2 :: 116.494 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.19 L 0.16 C 0.12 K 0.06 F 0.04 Y 0.03 R 0.02 C Shift Assignments>> CA :: 52.028 CB :: 41.274 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 :: 9.301 HA :: 5.852 HB2 :: 3.098 HB3 :: 2.784 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 :: 119.943 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.33 M 0.04 HN Overlap>> 1.R106 1.R106 C Shift Assignments>> CA :: 61.611 CB :: 34.081 CG1 :: 21.779 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 :: 9.307 HA :: 4.791 HB :: 1.960 HG11 :: 0.860 HG12 :: 0.860 HG13 :: 0.860 HG21 :: 1.007 HG22 :: 1.007 HG23 :: 1.007 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 :: 127.799 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.45 R 0.04 G 0.01 HN Overlap>> 1.V105 1.V105 C Shift Assignments>> CA :: 55.538 CB :: 34.407 CG :: 24.828 CD :: 42.073 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 :: 9.267 HA :: 5.273 HB2 :: 1.470 HG2 :: 1.184 HG3 :: 1.574 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 :: 127.805 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.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 M 0.07 E 0.03 C Shift Assignments>> CA :: 54.120 CB :: 34.906 CG :: 36.799 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 :: 8.948 HA :: 5.001 HB2 :: 1.918 HB3 :: 1.918 HG2 :: 2.110 HG3 :: 2.110 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 :: 121.475 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 I 0.18 A 0.02 C Shift Assignments>> CA :: 57.861 CB :: 35.478 CG1 :: 25.441 CG2 :: 16.713 CD1 :: 10.824 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 :: 9.043 HA :: 4.838 HB :: 1.674 HG12 :: 0.455 HG13 :: 0.568 HG21 :: 0.643 HG22 :: 0.643 HG23 :: 0.643 HD11 :: 0.099 HD12 :: 0.099 HD13 :: 0.099 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.357 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.4 R 0.11 M 0.02 C Shift Assignments>> CA :: 54.953 CB :: 34.760 CG :: 24.406 CD :: 29.022 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 :: 9.119 HA :: 4.510 HB2 :: 1.480 HB3 :: 1.623 HG2 :: 1.210 HG3 :: 1.210 HD2 :: 1.552 HD3 :: 1.543 HE2 :: 2.819 HE3 :: 2.823 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 :: 129.049 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.22 C 0.16 Y 0.15 F 0.15 N 0.15 L 0.1 K 0.02 I 0.01 C Shift Assignments>> CA :: 55.240 CB :: 39.747 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 :: 9.490 HA :: 4.221 HB2 :: 2.884 HB3 :: 2.540 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) FLAG polypeptide(L) 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>> CA :: 45.634 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.314 HA2 :: 3.590 HA3 :: 4.151 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.467 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 C 0.34 R 0.26 M 0.01 G 0.01 C Shift Assignments>> CA :: 54.904 CB :: 34.516 CG :: 25.631 CD :: 29.338 CE :: 42.282 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.933 HA :: 5.030 HB2 :: 1.839 HB3 :: 2.087 HG2 :: 1.540 HG3 :: 1.540 HD2 :: 1.660 HD3 :: 1.660 HE2 :: 2.967 HE3 :: 2.967 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.901 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.22 C 0.2 Q 0.17 K 0.17 H 0.06 R 0.05 W 0.05 E 0.02 C Shift Assignments>> CA :: 54.568 CB :: 33.298 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 :: 8.130 HA :: 4.870 HB2 :: 1.740 HB3 :: 1.061 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 :: 122.577 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 C Shift Assignments>> CA :: 60.723 CB :: 33.074 CG1 :: 20.814 CG2 :: 20.814 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 :: 9.227 HA :: 4.482 HB :: 1.737 HG11 :: 0.534 HG12 :: 0.534 HG13 :: 0.534 HG21 :: 0.670 HG22 :: 0.670 HG23 :: 0.670 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 129.328 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.M115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 E 0.13 M 0.12 C Shift Assignments>> CA :: 53.113 CB :: 38.038 CG :: 32.059 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 9.812 HA :: 5.700 HB2 :: 1.470 HB3 :: 2.241 HG2 :: 2.010 HG3 :: 2.010 HE1 :: 1.980 HE2 :: 1.980 HE3 :: 1.980 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 :: 130.630 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> CA :: 62.567 CB :: 69.402 CG2 :: 21.535 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.315 HA :: 4.980 HB :: 3.855 HG21 :: 1.047 HG22 :: 1.047 HG23 :: 1.047 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 :: 125.618 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.36 K 0.12 L 0.06 C Shift Assignments>> CA :: 55.912 CB :: 41.846 CG :: 28.535 CD1 :: 26.748 CD2 :: 28.432 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 :: 9.898 HA :: 5.220 HB2 :: 0.798 HB3 :: 1.004 HG :: 1.178 HD11 :: 0.537 HD12 :: 0.537 HD13 :: 0.537 HD21 :: 0.320 HD22 :: 0.320 HD23 :: 0.320 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 :: 133.286 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 62.319 CB :: 70.913 CG2 :: 21.402 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 :: 8.854 HA :: 5.400 HB :: 3.955 HG1 :: 6.130 HG21 :: 1.153 HG22 :: 1.153 HG23 :: 1.153 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.210 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.F119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 K 0.17 Y 0.17 C 0.14 L 0.12 D 0.08 I 0.04 R 0.03 C Shift Assignments>> CA :: 57.617 CB :: 41.022 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 :: 9.746 HA :: 5.140 HB2 :: 3.120 HB3 :: 2.810 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 :: 132.295 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.G120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 C 0.21 L 0.03 A 0.01 P 0.01 C Shift Assignments>> CA :: 47.291 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.130 HA2 :: 3.343 HA3 :: 3.597 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 119.947 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.15 N 0.15 C 0.11 F 0.08 Y 0.07 K 0.07 R 0.01 C Shift Assignments>> CA :: 54.034 CB :: 40.686 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 :: 8.610 HA :: 4.540 HB2 :: 2.640 HB3 :: 2.640 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 :: 126.784 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.84 C 0.15 C Shift Assignments>> CA :: 63.651 CB :: 32.223 CG1 :: 21.561 CG2 :: 21.561 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 :: 8.477 HA :: 4.007 HB :: 2.419 HG11 :: 0.902 HG12 :: 0.902 HG13 :: 0.902 HG21 :: 1.000 HG22 :: 1.000 HG23 :: 1.000 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 :: 124.201 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.53 C 0.46 C Shift Assignments>> CA :: 60.401 CB :: 34.861 CG1 :: 21.272 CG2 :: 21.445 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 :: 8.350 HA :: 5.331 HB :: 1.770 HG11 :: 0.755 HG12 :: 0.755 HG13 :: 0.755 HG21 :: 0.860 HG22 :: 0.860 HG23 :: 0.860 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 :: 128.033 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.44 L 0.22 C 0.2 M 0.08 K 0.01 G 0.01 HN Overlap>> 1.V92 1.V92 C Shift Assignments>> CA :: 49.866 CB :: 22.484 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.687 HA :: 5.183 HB1 :: 1.332 HB2 :: 1.332 HB3 :: 1.332 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.242 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 V 0.43 M 0.05 I 0.02 C Shift Assignments>> CA :: 61.036 CB :: 35.425 CG1 :: 21.376 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 :: 8.551 HA :: 5.070 HB :: 1.740 HG11 :: 0.640 HG12 :: 0.640 HG13 :: 0.640 HG21 :: 0.810 HG22 :: 0.810 HG23 :: 0.810 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 :: 119.514 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.41 R 0.03 G 0.02 C Shift Assignments>> CA :: 54.687 CB :: 35.356 CG :: 29.144 CD :: 42.264 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 :: 9.527 HA :: 4.792 HB2 :: 1.315 HB3 :: 1.370 HG2 :: 1.057 HG3 :: 1.680 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 :: 129.401 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.H127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 M 0.2 Q 0.19 K 0.15 E 0.09 H 0.03 W 0.02 R 0.02 Y 0.01 V 0.01 C Shift Assignments>> CA :: 55.576 CB :: 34.337 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 :: 8.620 HA :: 5.297 HB2 :: 2.770 HB3 :: 2.886 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 :: 122.411 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.Y128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 R 0.23 K 0.16 C 0.11 D 0.08 F 0.08 Y 0.06 G 0.01 C Shift Assignments>> CA :: 56.387 CB :: 42.701 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 :: 9.472 HA :: 5.466 HB2 :: 2.790 HB3 :: 3.034 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 :: 120.299 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.E129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 M 0.21 E 0.09 C Shift Assignments>> CA :: 53.561 CB :: 33.633 CG :: 36.607 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 :: 9.150 HA :: 5.380 HB2 :: 1.996 HB3 :: 2.100 HG2 :: 2.338 HG3 :: 2.338 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 :: 120.659 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K130 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.36 C 0.35 R 0.24 M 0.02 G 0.01 C Shift Assignments>> CA :: 57.367 CB :: 32.650 CG :: 25.583 CD :: 29.227 CE :: 42.282 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 :: 9.194 HA :: 4.060 HB2 :: 1.410 HB3 :: 1.410 HG2 :: 0.309(S) HG3 :: 0.780 HD2 :: 1.188 HD3 :: 1.270 HE2 :: 2.430 HE3 :: 2.660 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 :: 125.569 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.61 M 0.23 L 0.07 C 0.05 C Shift Assignments>> CA :: 52.998 CB :: 20.691 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.475 HA :: 4.048 HB1 :: 1.131 HB2 :: 1.131 HB3 :: 1.131 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 133.893 Ave N Shift Values>> N :: 123.23(3.7) FLAG 2.HXA1 Overall Status: Residue type HXA not supported. ########################################################################### Overall Results: #Consistent: 124 #Clerical: 0 #Suspicious: 6 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 130 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 130 #Suspicious: 1 C Shift Results: #Consistent: 384 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 835 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 1 N Shift Results: #Consistent: 138 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.V49 HB = 0.799(S), Expected = 1.99, Std = 0.3300, ChiSquare = 3.0727e-04 1.F64 HB3 = 1.620(S), Expected = 2.97, Std = 0.3800, ChiSquare = 3.8140e-04 1.R78 HB3 = 0.506(S), Expected = 1.78, Std = 0.2800, ChiSquare = 5.3646e-06 1.R78 HD2 = 2.353(S), Expected = 3.13, Std = 0.2300, ChiSquare = 7.2946e-04 1.R78 HD3 = 0.262(A), Expected = 3.13, Std = 0.2200, ChiSquare = 7.5996e-39 1.R78 SRO Rule Break>> HD3 > HB2 : 0.994991652754591 1.R78 SRO Rule Break>> HD3 > HB3 : 0.995794785534062 1.R78 SRO Rule Break>> HD3 > HG2 : 0.997402597402597 1.R78 SRO Rule Break>> HD3 > HG3 : 0.998244844229925 1.S82 HB2 = 2.031(S), Expected = 3.88, Std = 0.2900, ChiSquare = 1.8194e-10 1.V84 HG21 = -0.489(S), Expected = 0.83, Std = 0.2900, ChiSquare = 5.4087e-06 1.V84 HG22 = -0.489(S), Expected = 0.83, Std = 0.2900, ChiSquare = 5.4087e-06 1.V84 HG23 = -0.489(S), Expected = 0.83, Std = 0.2900, ChiSquare = 5.4087e-06 1.K100 HB2 = 0.100(S), Expected = 1.79, Std = 0.2500, ChiSquare = 1.3799e-11 1.K130 HG2 = 0.309(S), Expected = 1.38, Std = 0.2700, ChiSquare = 7.2885e-05