Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.Q1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.53 V 0.36 I 0.09 C Shift Assignments>> CA :: 64.070 CB :: 28.620 CG1 :: 18.540 CG2 :: 20.340 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 :: 3.360 HB :: 2.180 HG11 :: 0.660 HG12 :: 0.660 HG13 :: 0.660 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 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.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 I 0.42 E 0.1 L 0.03 C Shift Assignments>> C :: 175.928 CA :: 58.640 CB :: 28.640 CE :: 39.000 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 :: 8.223 HA :: 3.610 HB2 :: 2.160 HB3 :: 1.790 HG2 :: 1.710 HG3 :: 1.710 HE2 :: 2.870 HE3 :: 2.870 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 :: 118.080 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 C 0.28 K 0.22 I 0.1 R 0.01 C Shift Assignments>> C :: 177.798 CA :: 56.640 CB :: 27.200 CD :: 40.720 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 :: 7.920 HA :: 4.060 HB2 :: 1.880 HB3 :: 1.880 HG2 :: 1.750 HG3 :: 1.750 HD2 :: 3.150 HD3 :: 3.150 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 :: 117.720 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.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 A 0.35 L 0.1 C Shift Assignments>> C :: 176.114 CA :: 55.100 CB :: 39.570 CG :: 24.850 CD1 :: 23.300 CD2 :: 20.780 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 :: 7.660 HA :: 4.100 HB2 :: 1.330 HB3 :: 1.840 HG :: 1.670 HD11 :: 0.670 HD12 :: 0.670 HD13 :: 0.670 HD21 :: 0.730 HD22 :: 0.730 HD23 :: 0.730 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.040 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L7 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 C 0.16 C Shift Assignments>> C :: 172.937 CA :: 51.480 CB :: 40.300 CG :: 24.000 CD1 :: 18.820(S) CD2 :: 22.240 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 :: 7.520 HA :: 4.350 HB2 :: 1.650 HB3 :: 1.650 HG :: 1.720 HD11 :: 0.720 HD12 :: 0.720 HD13 :: 0.720 HD21 :: 0.750 HD22 :: 0.750 HD23 :: 0.750 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.660 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 S 0.49 C Shift Assignments>> CA :: 56.360 CB :: 58.870 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.840 HA :: 3.960 HB2 :: 4.020 HB3 :: 4.020 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.750 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 I 0.29 C Shift Assignments>> C :: 174.540 CA :: 58.680 CB :: 36.912 CG1 :: 24.350 CG2 :: 15.960 CD1 :: 11.570 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 :: 8.290 HA :: 4.230 HB :: 1.530 HG12 :: 1.580 HG13 :: 1.000 HG21 :: 1.190 HG22 :: 1.190 HG23 :: 1.190 HD11 :: 0.770 HD12 :: 0.770 HD13 :: 0.770 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 :: 119.850 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.69 C 0.16 A 0.09 T 0.04 HN Overlap>> 1.V22 1.V22 C Shift Assignments>> C :: 171.266 CA :: 58.390 CB :: 66.310 CG2 :: 18.530 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 :: 8.760 HA :: 4.465 HB :: 4.490 HG21 :: 1.070 HG22 :: 1.070 HG23 :: 1.070 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 :: 117.590 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.32 D 0.04 G 0.02 Y 0.02 F 0.01 M 0.01 C Shift Assignments>> C :: 172.506 CA :: 49.430 CB :: 37.420 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 :: 7.360 HA :: 4.909 HB2 :: 3.154 HB3 :: 2.900 HD21 :: 6.890 HD22 :: 7.640 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 :: 113.560 ND2 :: 118.640 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 C 0.19 D 0.1 Y 0.03 F 0.02 L 0.01 C Shift Assignments>> C :: 176.400 CA :: 51.210 CB :: 38.080 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 :: 8.256 HA :: 4.650 HB2 :: 2.900 HB3 :: 2.608 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 :: 117.210 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 A 0.07 L 0.05 M 0.01 R 0.01 HN Overlap>> 1.L67 1.L67 C Shift Assignments>> C :: 174.700 CA :: 56.320 CB :: 29.760 CG :: 22.160 CD :: 26.320 CE :: 39.170 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 :: 7.895 HA :: 3.840 HB2 :: 1.370 HB3 :: 1.510 HG2 :: 1.097 HG3 :: 1.097 HD2 :: 1.520 HD3 :: 1.520 HE2 :: 2.870 HE3 :: 2.870 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 :: 120.500 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.H14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 C 0.17 R 0.14 H 0.11 P 0.1 Q 0.09 K 0.07 E 0.02 M 0.01 C Shift Assignments>> C :: 173.200 CA :: 52.370 CB :: 27.520 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 :: 9.000 HA :: 5.120 HB2 :: 3.440 HB3 :: 3.030 HD2 :: 6.830 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 :: 116.200 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.D15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.26 Y 0.11 M 0.1 N 0.05 K 0.05 F 0.05 I 0.02 Q 0.01 C Shift Assignments>> C :: 176.183 CA :: 56.060 CB :: 36.350 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 :: 7.640 HA :: 4.120 HB2 :: 2.810 HB3 :: 2.600 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 :: 122.780 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.23 Q 0.19 R 0.1 E 0.04 I 0.02 M 0.01 C Shift Assignments>> CA :: 57.770 CB :: 26.330 CG :: 33.940 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 :: 8.890 HA :: 4.020 HB2 :: 2.080 HB3 :: 2.080 HG2 :: 2.377 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 :: 122.770 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 Y 0.32 H 0.02 C Shift Assignments>> C :: 175.213 CA :: 58.150 CB :: 36.000 CE1 :: 119.300 CE2 :: 119.300 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 :: 8.130 HA :: 4.390 HB2 :: 3.350 HB3 :: 3.030 HD1 :: 7.060 HE1 :: 6.630 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 :: 121.000 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 A 0.44 L 0.01 C Shift Assignments>> C :: 175.500 CA :: 55.470 CB :: 39.920 CG :: 24.440 CD1 :: 19.620 CD2 :: 23.950 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 :: 8.740 HA :: 3.710 HB2 :: 1.200 HB3 :: 1.980 HG :: 2.080 HD11 :: 0.720 HD12 :: 0.720 HD13 :: 0.720 HD21 :: 0.800 HD22 :: 0.800 HD23 :: 0.800 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 :: 118.100 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.52 S 0.24 C 0.22 C Shift Assignments>> C :: 172.234 CA :: 64.220 CB :: 66.050 CG2 :: 18.460 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 :: 8.420 HA :: 3.820 HB :: 4.340 HG21 :: 1.260 HG22 :: 1.260 HG23 :: 1.260 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.940 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.26 K 0.25 R 0.1 E 0.06 M 0.03 C Shift Assignments>> C :: 175.554 CA :: 55.170 CB :: 27.920 CG :: 33.660 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 :: 7.087 HA :: 4.320 HB2 :: 2.060 HB3 :: 2.060 HG2 :: 2.160 HG3 :: 2.310 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.800 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.M21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 M 0.24 A 0.05 C Shift Assignments>> C :: 175.330 CA :: 54.270 CB :: 30.620 CG :: 29.310 CE :: 14.410 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 :: 8.320 HA :: 4.330 HB2 :: 1.420 HB3 :: 1.520 HG2 :: 2.160 HG3 :: 2.010 HE1 :: 1.370 HE2 :: 1.370 HE3 :: 1.370 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 :: 116.300 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 V 0.3 HN Overlap>> 1.T10 1.T10 C Shift Assignments>> C :: 172.042 CA :: 66.980 CB :: 26.120(S) CG1 :: 22.670 CG2 :: 22.670 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 :: 8.800 HA :: 3.630 HB :: 2.360 HG11 :: 0.940 HG12 :: 0.940 HG13 :: 0.940 HG21 :: 0.940 HG22 :: 0.940 HG23 :: 0.940 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 :: 117.600 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.56 C 0.42 C Shift Assignments>> C :: 177.110 CA :: 63.460 CB :: 28.400 CD :: 47.160 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 :: 4.270 HB2 :: 2.310 HB3 :: 1.830 HG2 :: 2.170 HG3 :: 2.030 HD2 :: 3.450 HD3 :: 3.580 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.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 L 0.12 A 0.04 C Shift Assignments>> C :: 177.872 CA :: 55.130 CB :: 39.440 CG :: 23.630 CD1 :: 23.450 CD2 :: 23.450 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 6.700 HA :: 4.250 HB2 :: 1.720 HB3 :: 2.200 HG :: 2.030 HD11 :: 0.980 HD12 :: 0.980 HD13 :: 0.980 HD21 :: 0.980 HD22 :: 0.980 HD23 :: 0.980 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 :: 115.750 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.51 C 0.42 L 0.05 C Shift Assignments>> C :: 176.367 CA :: 54.950 CB :: 41.090 CG :: 24.700 CD1 :: 20.140 CD2 :: 24.200 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 :: 8.190 HA :: 3.920 HB2 :: 1.210 HB3 :: 2.110 HG :: 1.410 HD11 :: -0.030 HD12 :: -0.030 HD13 :: -0.030 HD21 :: 0.720 HD22 :: 0.720 HD23 :: 0.720 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.800 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 C Shift Assignments>> C :: 174.801 CA :: 64.860 CB :: 28.900 CG1 :: 19.420 CG2 :: 21.770 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 :: 3.480 HB :: 2.180 HG11 :: 0.960 HG12 :: 0.960 HG13 :: 0.960 HG21 :: 1.020 HG22 :: 1.020 HG23 :: 1.020 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 :: 120.990 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 Q 0.22 K 0.21 R 0.1 E 0.05 M 0.01 I 0.01 HN Overlap>> 1.F28 1.F28 C Shift Assignments>> C :: 176.169 CA :: 56.990 CB :: 26.540 CG :: 33.980 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 :: 8.090 HA :: 3.970 HB2 :: 2.170 HB3 :: 2.230 HG2 :: 2.420 HG3 :: 2.420 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 :: 118.990 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.25 Y 0.16 I 0.1 F 0.08 M 0.04 K 0.03 V 0.01 HN Overlap>> 1.E27 1.E27 C Shift Assignments>> C :: 173.482 CA :: 58.390 CB :: 36.680 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 :: 8.075 HA :: 4.570 HB2 :: 3.190 HB3 :: 3.580 HD1 :: 7.390 HD2 :: 7.390 HE1 :: 7.210 HZ :: 7.020 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 :: 119.000 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.65 A 0.31 C 0.01 C Shift Assignments>> C :: 176.624 CA :: 52.800 CB :: 15.290 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.420 HA :: 3.500 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 :: 121.810 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 A 0.06 M 0.02 R 0.02 V 0.01 C Shift Assignments>> C :: 177.400 CA :: 56.700 CB :: 31.230 CG :: 21.730 CD :: 26.320 CE :: 39.440 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 :: 8.227 HA :: 4.090 HB2 :: 1.860 HB3 :: 1.860 HG2 :: 1.370 HG3 :: 1.370 HD2 :: 1.620 HD3 :: 1.620 HE2 :: 2.980 HE3 :: 2.980 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.500 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 C 0.2 D 0.13 Y 0.13 F 0.09 E 0.04 L 0.02 M 0.01 I 0.01 C Shift Assignments>> C :: 176.438 CA :: 54.310 CB :: 38.320 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 :: 7.820 HA :: 4.210 HB2 :: 2.630 HB3 :: 2.740 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 :: 120.370 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.33 R 0.24 K 0.19 Q 0.19 M 0.02 E 0.01 C Shift Assignments>> C :: 176.119 CA :: 55.270 CB :: 26.810 CG :: 32.710 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 :: 8.840 HA :: 3.730 HB2 :: 1.290(S) HB3 :: 1.290 HG2 :: 1.520(S) HG3 :: 1.610(S) 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 :: 120.750 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.21 K 0.19 C 0.15 L 0.14 I 0.12 Q 0.07 H 0.04 E 0.02 C Shift Assignments>> C :: 170.993 CA :: 58.160 CB :: 26.000 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.960 HA :: 4.070 HB2 :: 3.270 HB3 :: 2.810 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 :: 111.530 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.H34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 K 0.18 C 0.14 M 0.06 R 0.03 A 0.02 C Shift Assignments>> C :: 170.400 CA :: 53.230 CB :: 23.830 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 :: 7.560 HA :: 4.040 HB2 :: 3.370 HB3 :: 3.220 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.100 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.N35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> C :: 170.429 CA :: 46.130(S) CB :: 39.580 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 :: 7.590 HA :: 4.805 HB2 :: 2.190 HB3 :: 2.190 HD21 :: 7.400 HD22 :: 8.050 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 :: 112.400 ND2 :: 114.610 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P36 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.79 G 0.19 C Shift Assignments>> C :: 173.450 CA :: 59.950 CB :: 29.200 CG :: 24.150 CD :: 47.400 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 :: 4.120 HB2 :: 1.910 HB3 :: 2.120 HG2 :: 1.920 HG3 :: 1.920 HD2 :: 3.470 HD3 :: 3.800 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.F37 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.89 H 0.08 Y 0.02 C Shift Assignments>> C :: 171.107 CA :: 55.120 CB :: 33.760 CZ :: 113.600(A) 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 :: 8.057 HA :: 4.200 HB2 :: 3.210 HB3 :: 3.050 HD1 :: 7.020 HD2 :: 7.000 HE1 :: 6.870 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) FLAG polypeptide(L) 1.I38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.94 A 0.02 I 0.02 C Shift Assignments>> C :: 174.180 CA :: 56.300 CB :: 38.040 CG1 :: 23.430 CG2 :: 14.640 CD1 :: 9.920 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 :: 7.610 HA :: 4.870 HB :: 1.580 HG12 :: 0.920 HG13 :: 1.420 HG21 :: 0.780 HG22 :: 0.780 HG23 :: 0.780 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 :: 113.800 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.2 D 0.17 Y 0.02 F 0.02 L 0.02 C Shift Assignments>> C :: 175.969 CA :: 49.800 CB :: 39.180 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 :: 8.830 HA :: 4.710 HB2 :: 3.420 HB3 :: 2.720 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 :: 125.380 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.21 H 0.2 C 0.15 E 0.15 R 0.13 M 0.05 L 0.03 K 0.02 I 0.02 C Shift Assignments>> C :: 174.100 CA :: 55.800 CB :: 29.120 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 :: 8.370 HA :: 4.100 HB2 :: 1.900 HB3 :: 1.900 HG2 :: 1.410 HG3 :: 1.410 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 :: 116.800 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.25 C 0.13 L 0.05 Y 0.04 F 0.04 C Shift Assignments>> C :: 173.360 CA :: 51.650 CB :: 39.570 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 :: 8.030 HA :: 4.810 HB2 :: 2.615 HB3 :: 2.860 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 :: 118.660 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 R 0.26 K 0.12 D 0.08 C 0.07 F 0.06 Y 0.03 G 0.02 I 0.01 C Shift Assignments>> C :: 171.399 CA :: 42.720 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.090 HA2 :: 4.230 HA3 :: 3.490 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.750 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 C 0.38 P 0.02 M 0.02 D 0.02 Y 0.02 G 0.01 F 0.01 C Shift Assignments>> C :: 172.066 CA :: 49.580 CB :: 36.800 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 :: 8.470 HA :: 4.815 HB2 :: 2.915 HB3 :: 2.600 HD21 :: 7.090 HD22 :: 8.300 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 :: 117.600 ND2 :: 120.000 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.24 K 0.21 E 0.14 R 0.04 I 0.01 M 0.01 C Shift Assignments>> C :: 173.651 CA :: 55.170 CB :: 27.740 CG :: 34.840 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 :: 8.730 HA :: 4.370 HB2 :: 2.010 HB3 :: 2.010 HG2 :: 2.100 HG3 :: 2.220 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 :: 123.400 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 S 0.38 P 0.03 C Shift Assignments>> C :: 170.100 CA :: 53.800 CB :: 60.320 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.960 HA :: 4.510 HB2 :: 3.590 HB3 :: 3.500 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 123.400 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.96 A 0.02 C Shift Assignments>> C :: 177.600 CA :: 55.490 CB :: 34.850 CG1 :: 24.730 CG2 :: 14.300 CD1 :: 9.410 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 :: 8.990 HA :: 3.880 HB :: 1.760 HG12 :: 1.440 HG13 :: 1.440 HG21 :: 0.510 HG22 :: 0.510 HG23 :: 0.510 HD11 :: 0.570 HD12 :: 0.570 HD13 :: 0.570 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 :: 127.800 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.P47 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.88 G 0.08 P 0.02 C Shift Assignments>> C :: 172.918 CA :: 61.880 CB :: 34.920 CG :: 24.840 CD :: 48.230 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.840 HB2 :: 1.910 HB3 :: 1.910 HG2 :: 1.290 HG3 :: 1.780 HD2 :: 2.230(S) HD3 :: 3.760 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.S48 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable C Shift Assignments>> C :: 174.554 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.780 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.G49 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>> C :: 173.507 CA :: 44.600 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.230 HA2 :: 4.300 HA3 :: 3.950 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.900 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V50 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.7 V 0.17 I 0.11 C Shift Assignments>> C :: 174.450 CA :: 62.420 CB :: 28.000 CG1 :: 20.140 CG2 :: 18.500 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 :: 6.855 HA :: 3.510 HB :: 1.580 HG11 :: -0.050(S) HG12 :: -0.050(S) HG13 :: -0.050(S) HG21 :: 0.530 HG22 :: 0.530 HG23 :: 0.530 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 :: 119.950 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 A 0.17 V 0.02 C Shift Assignments>> C :: 175.078 CA :: 55.490 CB :: 37.320 CG :: 24.120 CD1 :: 21.710 CD2 :: 21.710 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 :: 7.360 HA :: 3.570 HB2 :: 1.610 HB3 :: 1.650 HG :: 1.150 HD11 :: 0.490 HD12 :: 0.490 HD13 :: 0.490 HD21 :: 0.490 HD22 :: 0.490 HD23 :: 0.490 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 :: 122.100 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 I 0.26 C Shift Assignments>> C :: 175.000 CA :: 62.720 CB :: 34.510 CG1 :: 26.430 CG2 :: 15.250 CD1 :: 10.080 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 :: 7.770 HA :: 3.600 HB :: 1.950 HG12 :: 1.160 HG13 :: 1.620 HG21 :: 0.910 HG22 :: 0.910 HG23 :: 0.910 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 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 :: 117.460 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.23 I 0.08 Y 0.08 M 0.07 K 0.06 V 0.06 Q 0.04 F 0.03 C Shift Assignments>> C :: 172.073 CA :: 59.340 CB :: 35.540 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 :: 7.400 HA :: 3.900 HB2 :: 3.470 HB3 :: 3.000 HD1 :: 7.190 HD2 :: 7.190 HE1 :: 7.070 HZ :: 7.000 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 :: 119.280 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.37 C Shift Assignments>> C :: 174.300 CA :: 63.860 CB :: 28.570 CG1 :: 19.850 CG2 :: 20.460 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 :: 8.450 HA :: 2.850 HB :: 2.150 HG11 :: 0.890 HG12 :: 0.890 HG13 :: 0.890 HG21 :: 1.100 HG22 :: 1.100 HG23 :: 1.100 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 :: 119.170 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.46 C 0.01 C Shift Assignments>> C :: 176.294 CA :: 52.800 CB :: 16.050 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.615 HA :: 3.750 HB1 :: 1.350 HB2 :: 1.350 HB3 :: 1.350 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.170 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 L 0.13 K 0.04 A 0.03 HN Overlap>> 1.A80 1.A80 C Shift Assignments>> C :: 177.600 CA :: 55.800 CB :: 29.500 CG :: 23.090 CE :: 39.650 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 :: 8.548 HA :: 3.980 HB2 :: 1.820 HB3 :: 1.620 HG2 :: 1.510 HG3 :: 1.510 HE2 :: 2.950 HE3 :: 2.950 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 :: 115.200 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.48 C 0.01 C Shift Assignments>> C :: 175.754 CA :: 52.670 CB :: 16.070 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 :: 3.940 HB1 :: 0.880 HB2 :: 0.880 HB3 :: 0.880 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.210 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.88 A 0.06 I 0.02 C 0.01 C Shift Assignments>> C :: 177.600 CA :: 52.770 CB :: 13.560 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.816 HA :: 4.043 HB1 :: 1.280 HB2 :: 1.280 HB3 :: 1.280 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.500 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 R 0.22 C 0.13 K 0.12 Q 0.11 H 0.07 I 0.04 E 0.03 C Shift Assignments>> C :: 175.100 CA :: 56.370 CB :: 26.500 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 :: 8.490 HA :: 3.960 HB2 :: 2.170 HB3 :: 2.220 HG2 :: 2.290 HG3 :: 2.220 HE21 :: 6.870 HE22 :: 7.590 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 :: 118.750 NE2 :: 112.500 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.F60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.23 M 0.1 K 0.09 Q 0.07 Y 0.06 V 0.05 I 0.04 F 0.02 C Shift Assignments>> C :: 174.780 CA :: 58.650 CB :: 35.240 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 :: 8.020 HA :: 4.120 HB2 :: 3.310 HB3 :: 3.040 HD1 :: 6.690 HD2 :: 6.690 HE1 :: 6.850 HZ :: 7.100 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 122.380 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Y61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 I 0.22 E 0.16 Y 0.11 V 0.07 F 0.05 M 0.02 K 0.02 C Shift Assignments>> C :: 175.494 CA :: 60.600 CB :: 36.120 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 :: 7.900 HA :: 3.900 HB2 :: 3.340 HB3 :: 2.970 HD1 :: 7.210 HE1 :: 6.710 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 :: 118.100 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 M 0.23 C Shift Assignments>> C :: 175.130 CA :: 56.270 CB :: 31.260 CG :: 29.400 CE :: 13.460 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 :: 8.170 HA :: 3.810 HB2 :: 2.090 HB3 :: 1.910 HG2 :: 2.480 HG3 :: 2.480 HE1 :: 1.530 HE2 :: 1.530 HE3 :: 1.530 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 :: 118.350 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.45 T 0.3 C 0.22 A 0.01 C Shift Assignments>> C :: 172.265 CA :: 60.060 CB :: 66.880 CG2 :: 18.810 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 :: 7.720 HA :: 4.120 HB :: 4.180 HG21 :: 1.144 HG22 :: 1.144 HG23 :: 1.144 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 :: 110.720 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>> N 0.51 C 0.29 M 0.04 Y 0.03 D 0.03 E 0.03 F 0.02 HN Overlap>> 1.Y94 1.Y94 C Shift Assignments>> C :: 172.591 CA :: 51.480 CB :: 36.830 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 :: 7.620 HA :: 4.541 HB2 :: 2.550 HB3 :: 2.250 HD21 :: 6.720 HD22 :: 7.010 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 :: 114.000 ND2 :: 120.240 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.A65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.68 M 0.29 C 0.01 C Shift Assignments>> C :: 176.032 CA :: 51.130 CB :: 16.230 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.060 HA :: 4.183 HB1 :: 1.390 HB2 :: 1.390 HB3 :: 1.390 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.910 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 L 0.27 C 0.07 K 0.06 D 0.05 G 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 172.222 CA :: 43.170 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.220 HA2 :: 3.883 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.420 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 C 0.31 L 0.02 HN Overlap>> 1.K13 1.K13 C Shift Assignments>> C :: 175.406 CA :: 53.110 CB :: 39.740 CG :: 24.500 CD1 :: 20.560 CD2 :: 22.530 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 :: 7.890 HA :: 4.290 HB2 :: 1.710 HB3 :: 1.710 HG :: 1.600 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 HD21 :: 0.850 HD22 :: 0.850 HD23 :: 0.850 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.570 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.37 S 0.35 C 0.24 A 0.02 C Shift Assignments>> C :: 172.806 CA :: 59.700 CB :: 67.140 CG2 :: 18.880 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 :: 7.940 HA :: 4.330 HB :: 4.230 HG21 :: 1.230 HG22 :: 1.230 HG23 :: 1.230 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 :: 111.750 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 L 0.28 K 0.08 C 0.07 D 0.06 F 0.05 G 0.03 Y 0.03 I 0.01 C Shift Assignments>> C :: 171.503 CA :: 42.990 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.340 HA2 :: 3.940 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.910 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.35 K 0.33 C 0.28 R 0.01 C Shift Assignments>> C :: 173.543 CA :: 53.170 CB :: 28.470 CG :: 24.540 CD :: 40.590 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 :: 7.930 HA :: 4.355 HB2 :: 1.800 HB3 :: 1.700 HG2 :: 1.580 HG3 :: 1.580 HD2 :: 3.100 HD3 :: 3.100 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 :: 119.900 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.S71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 C 0.04 C Shift Assignments>> C :: 172.430 CA :: 55.630 CB :: 61.060 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.400 HA :: 4.409 HB2 :: 3.900 HB3 :: 3.900 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 :: 116.970 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.M72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.21 C 0.18 Q 0.15 K 0.13 R 0.11 E 0.07 M 0.06 L 0.03 C Shift Assignments>> C :: 173.487 CA :: 53.320 CB :: 29.300 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 :: 8.590 HA :: 4.394 HB2 :: 2.540 HB3 :: 2.050 HE1 :: 1.530 HE2 :: 1.530 HE3 :: 1.530 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 :: 122.250 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.17 D 0.13 Y 0.05 F 0.04 L 0.01 E 0.01 C Shift Assignments>> C :: 173.886 CA :: 52.150 CB :: 38.310 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 :: 8.260 HA :: 4.514 HB2 :: 2.650 HB3 :: 2.650 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 :: 119.420 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.5 T 0.24 C 0.22 A 0.02 C Shift Assignments>> C :: 172.029 CA :: 59.640 CB :: 66.820 CG2 :: 18.810 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 :: 7.900 HA :: 4.142 HB :: 4.170 HG21 :: 1.120 HG22 :: 1.120 HG23 :: 1.120 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 :: 112.950 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 I 0.14 V 0.04 C Shift Assignments>> C :: 173.067 CA :: 60.070 CB :: 29.740 CG1 :: 18.150 CG2 :: 18.150 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 :: 7.840 HA :: 3.950 HB :: 1.970 HG11 :: 0.710 HG12 :: 0.710 HG13 :: 0.710 HG21 :: 0.800 HG22 :: 0.800 HG23 :: 0.800 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.540 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.93 C 0.06 C Shift Assignments>> C :: 171.259 CA :: 55.100 CB :: 61.160 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.020 HA :: 3.974 HB2 :: 3.641 HB3 :: 3.641 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 :: 117.830 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Y77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.22 M 0.12 N 0.09 Y 0.08 K 0.06 F 0.03 Q 0.02 I 0.01 C Shift Assignments>> C :: 172.865 CA :: 55.100 CB :: 36.110 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 :: 7.770 HA :: 4.240 HB2 :: 2.040 HB3 :: 2.240 HD1 :: 6.750 HE1 :: 6.530 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 :: 121.280 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.N78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 P 0.23 N 0.13 G 0.11 M 0.04 C Shift Assignments>> C :: 172.080 CA :: 48.910 CB :: 35.500 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>> HA :: 4.790 HB2 :: 2.940 HB3 :: 2.490 HD21 :: 7.610 HD22 :: 6.860 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 :: 112.900 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 Q 0.17 M 0.17 K 0.15 E 0.14 V 0.02 Y 0.02 H 0.02 R 0.02 C Shift Assignments>> C :: 174.370 CA :: 56.890 CB :: 34.540 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 :: 7.410 HA :: 4.440 HB2 :: 2.100 HB3 :: 1.850 HD1 :: 7.330 HD2 :: 7.330 HE1 :: 6.780 HZ :: 6.720 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 :: 121.190 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.45 C 0.01 HN Overlap>> 1.K56 1.K56 C Shift Assignments>> C :: 176.482 CA :: 52.430 CB :: 16.160 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.560 HA :: 4.140 HB1 :: 1.660 HB2 :: 1.660 HB3 :: 1.660 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 115.100 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.53 C 0.22 T 0.19 A 0.04 C Shift Assignments>> C :: 172.909 CA :: 59.270 CB :: 66.770 CG2 :: 18.820 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 :: 7.330 HA :: 4.450 HB :: 4.240 HG21 :: 1.160 HG22 :: 1.160 HG23 :: 1.160 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 104.710 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.15 L 0.11 M 0.09 N 0.08 H 0.08 A 0.07 C 0.07 Q 0.06 R 0.06 K 0.05 E 0.03 Y 0.03 F 0.03 S 0.01 C Shift Assignments>> C :: 177.060 CA :: 54.740 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 :: 7.890 HA :: 4.260 HB2 :: 2.040 HB3 :: 2.210 HG2 :: 2.370 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 :: 120.760 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I83 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.9 A 0.09 C Shift Assignments>> CA :: 57.580 CB :: 35.770 CG1 :: 18.500(S) CG2 :: 14.950 CD1 :: 11.600 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 :: 7.630 HA :: 3.330 HB :: 1.740 HG12 :: 0.710 HG13 :: 0.710 HG21 :: 0.850 HG22 :: 0.850 HG23 :: 0.850 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 :: 118.900 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.P84 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.62 G 0.34 L 0.02 C Shift Assignments>> CA :: 60.510 CB :: 27.260 CG :: 25.960 CD :: 47.060 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 :: 4.200 HB2 :: 2.330 HB3 :: 0.840 HG2 :: 1.590 HG3 :: 1.590 HD2 :: 2.360(S) HD3 :: 2.360 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.S85 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.T86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.5 T 0.32 C 0.17 C Shift Assignments>> C :: 172.991 CA :: 61.980 CB :: 65.710 CG2 :: 19.830 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 :: 3.869 HB :: 4.130 HG21 :: 1.258 HG22 :: 1.258 HG23 :: 1.258 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.I87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 I 0.43 C Shift Assignments>> C :: 175.375 CA :: 61.900 CB :: 35.690 CG1 :: 25.680 CG2 :: 15.770 CD1 :: 10.540 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 :: 7.340 HA :: 3.920 HB :: 1.720 HG12 :: 0.750 HG13 :: 1.630 HG21 :: 0.750 HG22 :: 0.750 HG23 :: 0.750 HD11 :: 0.600 HD12 :: 0.600 HD13 :: 0.600 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 :: 120.800 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.67 A 0.2 L 0.11 C Shift Assignments>> C :: 177.060 CA :: 55.950 CB :: 39.710 CG :: 24.500 CD1 :: 23.400 CD2 :: 21.080 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>> HA :: 4.070 HB2 :: 1.760 HB3 :: 1.570 HG :: 1.590 HD11 :: 1.020 HD12 :: 1.020 HD13 :: 1.020 HD21 :: 1.080 HD22 :: 1.080 HD23 :: 1.080 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) FLAG polypeptide(L) 1.K89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 L 0.08 A 0.06 M 0.01 R 0.01 C Shift Assignments>> C :: 176.400 CA :: 56.010 CB :: 29.650 CG :: 22.550 CD :: 26.410 CE :: 39.180 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 :: 8.095 HA :: 4.030 HB2 :: 1.830 HB3 :: 1.880 HG2 :: 1.540 HG3 :: 1.540 HD2 :: 1.680 HD3 :: 1.680 HE2 :: 2.930 HE3 :: 2.930 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 :: 116.100 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.22 Q 0.2 C 0.16 R 0.14 E 0.12 M 0.06 L 0.03 K 0.03 I 0.01 C Shift Assignments>> C :: 174.859 CA :: 54.750 CB :: 29.280 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 :: 7.848 HA :: 4.160 HB2 :: 2.230 HB3 :: 2.230 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 :: 119.230 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L91 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 C 0.22 C Shift Assignments>> CA :: 52.280 CB :: 39.000 CG :: 23.860 CD1 :: 21.850 CD2 :: 19.500 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 :: 7.640 HA :: 4.250 HB2 :: 1.670 HB3 :: 1.370 HG :: 1.000 HD11 :: 0.075 HD12 :: 0.075 HD13 :: 0.075 HD21 :: 0.370 HD22 :: 0.370 HD23 :: 0.370 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 112.650 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N92 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.22 C 0.19 K 0.18 Q 0.12 H 0.09 R 0.09 E 0.05 V 0.01 C Shift Assignments>> C :: 172.034 CA :: 55.070 CB :: 32.670(S) 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 :: 7.560 HA :: 4.300 HB2 :: 2.910 HB3 :: 3.080 HD21 :: 7.190 HD22 :: 7.810 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 :: 111.100 ND2 :: 117.940 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.81 P 0.1 G 0.07 C Shift Assignments>> C :: 173.540 CA :: 62.300 CB :: 28.140 CD :: 48.540 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 :: 4.220 HB2 :: 0.490(S) HB3 :: 2.030 HG2 :: 1.710 HG3 :: 1.760 HD2 :: 3.550 HD3 :: 3.370 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.Y94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 N 0.23 E 0.15 M 0.09 Y 0.08 F 0.03 K 0.03 D 0.02 Q 0.01 HN Overlap>> 1.N64 1.N64 C Shift Assignments>> C :: 172.700 CA :: 54.130 CB :: 36.500 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 :: 7.630 HA :: 4.630 HB2 :: 3.550 HB3 :: 3.107 HD1 :: 7.100 HE1 :: 6.800 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 114.100 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.R95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 K 0.31 C 0.25 R 0.01 C Shift Assignments>> C :: 173.763 CA :: 54.740 CB :: 27.880 CG :: 24.270 CD :: 40.690 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 :: 7.250 HA :: 4.290 HB2 :: 1.820 HB3 :: 1.680 HG2 :: 1.570 HG3 :: 1.570 HD2 :: 3.130 HD3 :: 3.130 HE :: 7.140 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 :: 119.390 NE :: 117.300 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.K96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 A 0.35 L 0.01 M 0.01 C Shift Assignments>> C :: 173.560 CA :: 52.580 CB :: 30.590 CG :: 22.240 CD :: 25.470 CE :: 39.340 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 :: 8.658 HA :: 4.490 HB2 :: 1.900 HB3 :: 1.900 HG2 :: 1.420 HG3 :: 1.500 HD2 :: 1.700 HD3 :: 1.700 HE2 :: 3.000 HE3 :: 3.000 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 :: 125.000 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.18 K 0.17 M 0.16 P 0.02 Q 0.01 C Shift Assignments>> C :: 172.970 CA :: 52.490 CB :: 30.530 CG :: 29.820 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 :: 8.330 HA :: 4.420 HB2 :: 1.980 HB3 :: 2.060 HG2 :: 2.060 HG3 :: 2.520 HE1 :: 1.530 HE2 :: 1.530 HE3 :: 1.530 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.890 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.18 C 0.01 G 0.01 C Shift Assignments>> C :: 173.767 CA :: 49.750 CB :: 16.350 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.290 HA :: 4.180 HB1 :: 1.210 HB2 :: 1.210 HB3 :: 1.210 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.050 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.R99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 L 0.31 C 0.28 R 0.02 C Shift Assignments>> C :: 178.322 CA :: 54.680 CB :: 28.500 CG :: 24.500 CD :: 40.670 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 :: 7.870 HA :: 4.088 HB2 :: 1.650 HB3 :: 1.780 HG2 :: 1.540 HG3 :: 1.540 HD2 :: 3.130 HD3 :: 3.130 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 125.800 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) ########################################################################### Overall Results: #Consistent: 86 #Clerical: 0 #Suspicious: 7 #Anomalous: 0 #Mistyped: 6 #Indeterminable: 0 Typing Results: #Consistent: 88 #Suspicious: 1 #Mistyped: 6 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 99 #Suspicious: 0 C Shift Results: #Consistent: 376 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 1 H Shift Results: #Consistent: 657 #Duplicate: 0 #Unknown: 0 #Suspicious: 9 #Anomalous: 0 N Shift Results: #Consistent: 93 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L7 Typing: Suspicious 1.L7 CD1 = 18.820(S), Expected = 24.73, Std = 1.7100, ChiSquare = 5.4797e-04 1.V22 CB = 26.120(S), Expected = 32.66, Std = 1.9100, ChiSquare = 6.1688e-04 1.E32 HB2 = 1.290(S), Expected = 2.04, Std = 0.2200, ChiSquare = 6.5180e-04 1.E32 HG2 = 1.520(S), Expected = 2.31, Std = 0.2100, ChiSquare = 1.6862e-04 1.E32 HG3 = 1.610(S), Expected = 2.31, Std = 0.2100, ChiSquare = 8.5812e-04 1.N35 CA = 46.130(S), Expected = 53.43, Std = 1.9400, ChiSquare = 1.6796e-04 1.P36 Typing: Mistyped 1.F37 Typing: Mistyped 1.F37 CZ = 113.600(A), Expected = 129.11, Std = 1.6800, ChiSquare = 2.6527e-20 1.P47 HD2 = 2.230(S), Expected = 3.64, Std = 0.3600, ChiSquare = 8.9782e-05 1.V50 HG11 = -0.050(S), Expected = 0.84, Std = 0.2700, ChiSquare = 9.7969e-04 1.V50 HG12 = -0.050(S), Expected = 0.84, Std = 0.2700, ChiSquare = 9.7969e-04 1.V50 HG13 = -0.050(S), Expected = 0.84, Std = 0.2700, ChiSquare = 9.7969e-04 1.I83 Typing: Mistyped 1.I83 CG1 = 18.500(S), Expected = 27.65, Std = 2.3200, ChiSquare = 8.0145e-05 1.P84 Typing: Mistyped 1.P84 HD2 = 2.360(S), Expected = 3.64, Std = 0.3600, ChiSquare = 3.7718e-04 1.L91 Typing: Mistyped 1.N92 Typing: Mistyped 1.N92 CB = 32.670(S), Expected = 38.66, Std = 1.7800, ChiSquare = 7.6497e-04 1.P93 HB2 = 0.490(S), Expected = 2.05, Std = 0.3900, ChiSquare = 6.3342e-05