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 0.81 C 0.16 I 0.01 C Shift Assignments>> CA :: 63.524 CB :: 31.954 CG1 :: 21.585 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 :: 0.890 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) FLAG polypeptide(L) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 C 0.31 E 0.2 K 0.04 Q 0.01 C Shift Assignments>> CA :: 60.949 CB :: 28.708 CG :: 36.429 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 :: 9.427 HA :: 4.100 HB2 :: 1.990 HB3 :: 1.990 HG2 :: 2.350 HG3 :: 2.350 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 :: 122.532 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>> A 0.5 M 0.43 C 0.03 I 0.01 C Shift Assignments>> CA :: 54.456 CB :: 18.632 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.019 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 :: 121.649 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 :: 8.012 HA :: 4.320 HB2 :: 2.970 HB3 :: 3.210 HD1 :: 7.040 HD2 :: 7.040 HE1 :: 6.961 HE2 :: 6.820 HZ :: 7.490 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 :: 112.032 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 0.4 P 0.14 C 0.14 R 0.1 W 0.05 K 0.03 Q 0.02 L 0.02 H 0.02 E 0.02 C Shift Assignments>> CA :: 60.949 CB :: 26.581 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.439 HA :: 4.480 HB2 :: 3.240 HB3 :: 2.680 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 :: 117.460 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 :: 19.304 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.419 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 :: 130.149 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 0.96 C 0.03 C Shift Assignments>> CA :: 63.269 CB :: 68.898 CG2 :: 21.063 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 :: 7.849 HA :: 4.590 HB :: 3.850 HG21 :: 0.970 HG22 :: 0.970 HG23 :: 0.970 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 :: 116.149 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 0.19 C 0.16 K 0.14 R 0.12 H 0.12 W 0.09 E 0.07 Q 0.06 V 0.01 C Shift Assignments>> CA :: 55.240 CB :: 31.954 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 :: 9.717 HA :: 5.220 HB2 :: 3.120 HB3 :: 3.120 HD1 :: 6.980 HE1 :: 10.087 HE3 :: 7.070 HZ2 :: 7.210 HZ3 :: 7.110 HH2 :: 6.760 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 :: 128.560 NE1 :: 129.905 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 0.42 K 0.36 R 0.18 M 0.01 G 0.01 C Shift Assignments>> CA :: 54.680 CB :: 35.801 CG :: 24.721 CD :: 29.216 CE :: 42.073 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 :: 9.809 HA :: 5.320 HB2 :: 1.740 HB3 :: 1.860 HG2 :: 1.480 HG3 :: 1.340 HD2 :: 1.620 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 :: 121.749 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 0.49 C 0.29 R 0.15 G 0.03 C Shift Assignments>> CA :: 56.359 CB :: 42.701 CG :: 26.707 CD1 :: 26.819 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 :: 7.769 HA :: 3.810 HB2 :: 1.460 HB3 :: 1.460 HG :: 1.224 HD11 :: 0.756 HD12 :: 0.756 HD13 :: 0.756 HD21 :: 0.236 HD22 :: 0.236 HD23 :: 0.236 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 :: 126.349 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 0.91 C 0.08 C Shift Assignments>> CA :: 61.930 CB :: 69.681 CG2 :: 22.193 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 :: 9.539 HA :: 4.500 HB :: 4.100 HG21 :: 1.127 HG22 :: 1.127 HG23 :: 1.127 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 :: 118.849 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>> D 0.27 L 0.23 K 0.12 C 0.1 N 0.08 R 0.06 F 0.05 Y 0.04 C Shift Assignments>> CA :: 53.519 CB :: 41.804 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 :: 7.652 HA :: 4.790 HB2 :: 2.640 HB3 :: 2.500 HD21 :: 7.785 HD22 :: 7.227 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 :: 119.208 ND2 :: 111.626 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: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.275 CB :: 64.581 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.329 HA :: 5.000 HB2 :: 3.360 HB3 :: 3.640 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 :: 117.026 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.38 C 0.31 Q 0.17 E 0.08 K 0.03 HN Overlap>> 1.V105 1.V105 C Shift Assignments>> CA :: 55.016 CB :: 32.066 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 :: 9.324 HA :: 4.760 HB2 :: 1.950 HB3 :: 2.120 HG2 :: 2.270 HG3 :: 2.270 HE21 :: 7.655 HE22 :: 6.897 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 :: 128.104 NE2 :: 112.636 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 :: 9.419 HA :: 4.750 HB2 :: 2.670 HB3 :: 3.750 HD21 :: 7.383 HD22 :: 6.780 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 :: 123.249 ND2 :: 115.165 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 0.23 I 0.21 C 0.17 K 0.03 L 0.02 D 0.01 C Shift Assignments>> CA :: 59.923 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 :: 8.724 HA :: 4.390 HB2 :: 2.850 HB3 :: 3.120 HD1 :: 6.960 HD2 :: 6.960 HE1 :: 7.101 HE2 :: 6.960 HZ :: 6.860 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 :: 120.449 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 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 :: 8.678 HA :: 4.210 HB2 :: 2.460 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 :: 120.304 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 0.32 E 0.24 K 0.05 Q 0.01 C Shift Assignments>> CA :: 59.494 CB :: 28.148 CG :: 36.742 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 :: 8.249 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 :: 118.549 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 :: 7.637 HA :: 3.870 HB2 :: 2.960 HB3 :: 2.850 HD1 :: 6.620 HD2 :: 6.620 HE1 :: 6.451 HE2 :: 6.310 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 :: 121.708 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.47 M 0.22 E 0.15 Q 0.09 I 0.02 K 0.01 HN Overlap>> 1.N34 1.N34 C Shift Assignments>> CA :: 60.166 CB :: 34.305 CG :: 32.247 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 :: 8.239 HA :: 3.180 HB2 :: 2.050 HB3 :: 1.171 HG2 :: 1.180(S) HG3 :: 1.320 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 :: 117.549 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 0.44 C 0.4 R 0.13 M 0.01 C Shift Assignments>> CA :: 59.942 CB :: 32.402 CG :: 25.147 CD :: 29.460 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 :: 8.532 HA :: 3.670 HB2 :: 1.750 HB3 :: 1.750 HG2 :: 1.323 HG3 :: 1.130 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 :: 119.674 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 0.54 A 0.39 I 0.03 C 0.02 C Shift Assignments>> CA :: 54.857 CB :: 17.848 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.050 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 :: 124.851 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 0.53 C 0.26 G 0.14 R 0.04 A 0.01 C Shift Assignments>> CA :: 55.576 CB :: 43.709 CG :: 26.451 CD1 :: 23.444 CD2 :: 24.905 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 :: 7.379 HA :: 3.310 HB2 :: 1.090 HB3 :: 1.090 HG :: 0.960 HD11 :: 0.128 HD12 :: 0.128 HD13 :: 0.128 HD21 :: 0.160 HD22 :: 0.160 HD23 :: 0.160 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 :: 116.949 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 :: 7.609 HA2 :: 3.530 HA3 :: 4.090 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.649 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 :: 7.576 HA :: 3.610 HB :: 1.320 HG11 :: 0.710 HG12 :: 0.710 HG13 :: 0.710 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 :: 122.758 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 :: 8.895 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 :: 116.483 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 HN Overlap>> 1.K96 1.K96 C Shift Assignments>> CA :: 62.629 CB :: 39.343 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 :: 8.686 HA :: 3.770 HB2 :: 3.180 HB3 :: 2.950 HD1 :: 7.100 HD2 :: 7.100 HE1 :: 7.361 HE2 :: 7.220 HZ :: 7.220 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 :: 121.761 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 :: 8.829 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 :: 121.449 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 :: 65.849 CB :: 67.461 CG2 :: 22.317 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 :: 7.609 HA :: 3.620 HB :: 3.830 HG21 :: 0.800 HG22 :: 0.800 HG23 :: 0.800 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 :: 116.449 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>> C 0.36 R 0.34 G 0.26 K 0.01 L 0.01 C Shift Assignments>> CA :: 59.718 CB :: 29.603 CG :: 27.225 CD :: 44.268 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 :: 8.434 HA :: 3.790 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 :: 123.208 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 0.24 Q 0.23 R 0.1 E 0.07 I 0.02 M 0.02 C Shift Assignments>> CA :: 58.710 CB :: 28.036 CG :: 33.606 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 :: 7.749 HA :: 3.760 HB2 :: 1.810 HB3 :: 1.810 HG2 :: 1.910 HG3 :: 1.910 HE21 :: 6.901 HE22 :: 6.839 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 :: 116.688 NE2 :: 114.026 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 0.88 C 0.08 I 0.01 C Shift Assignments>> CA :: 64.980 CB :: 31.618 CG1 :: 21.167 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 :: 6.812 HA :: 3.620 HB :: 1.660 HG11 :: 0.450 HG12 :: 0.450 HG13 :: 0.450 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 :: 117.689 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 :: 8.869 HA2 :: 3.460 HA3 :: 3.570 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.349 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 HN Overlap>> 1.M20 1.M20 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 :: 8.289 HA :: 4.750 HB2 :: 2.680 HB3 :: 2.600 HD21 :: 7.403 HD22 :: 6.814 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 :: 117.449 ND2 :: 113.342 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 0.52 C 0.34 M 0.07 I 0.05 C Shift Assignments>> CA :: 61.845 CB :: 33.074 CG1 :: 19.495 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 :: 7.254 HA :: 4.440 HB :: 2.210 HG11 :: 0.870 HG12 :: 0.870 HG13 :: 0.870 HG21 :: 0.920 HG22 :: 0.920 HG23 :: 0.920 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 :: 112.845 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 :: 7.479 HA :: 4.150 HB :: 3.960 HG21 :: 1.180 HG22 :: 1.180 HG23 :: 1.180 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 :: 118.449 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: Consistent N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> CA :: 62.741 CB :: 33.186 CG :: 27.350 CD :: 51.511 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 :: 4.756 HB2 :: 1.970 HB3 :: 2.216 HG2 :: 1.928 HG3 :: 1.926 HD2 :: 3.696 HD3 :: 3.612 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.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 :: 61.799 CB :: 70.811 CG2 :: 21.234 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 :: 8.580 HA :: 5.250 HB :: 3.970 HG21 :: 1.150 HG22 :: 1.150 HG23 :: 1.150 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 :: 118.274 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 0.43 C 0.43 M 0.09 I 0.02 C Shift Assignments>> CA :: 60.650 CB :: 34.736 CG1 :: 20.854 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 :: 9.774 HA :: 5.070 HB :: 1.630 HG11 :: 0.640 HG12 :: 0.640 HG13 :: 0.640 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 :: 129.493 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 :: 40.350 CG1 :: 27.857 CG2 :: 17.927 CD1 :: 14.686 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 :: 9.784 HA :: 5.030 HB :: 1.620 HG12 :: 1.147 HG13 :: 1.490 HG21 :: 0.752 HG22 :: 0.752 HG23 :: 0.752 HD11 :: 0.815 HD12 :: 0.815 HD13 :: 0.815 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 :: 128.926 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 0.57 C 0.41 C Shift Assignments>> CA :: 60.502 CB :: 38.000 CG1 :: 28.748 CG2 :: 15.370 CD1 :: 12.105 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 :: 8.369 HA :: 5.230 HB :: 2.510 HG12 :: 0.991 HG13 :: 0.990 HG21 :: 0.717 HG22 :: 0.717 HG23 :: 0.717 HD11 :: 0.713 HD12 :: 0.713 HD13 :: 0.713 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 :: 130.849 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 :: 9.256 HA :: 4.710 HB2 :: 3.710 HB3 :: 3.570 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 :: 122.751 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 0.31 E 0.18 Q 0.13 K 0.03 C Shift Assignments>> CA :: 54.905 CB :: 31.752 CG :: 34.878 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 :: 8.499 HA :: 4.880 HB2 :: 1.888 HB3 :: 1.748 HG2 :: 2.006 HG3 :: 2.182 HE21 :: 6.762 HE22 :: 7.337 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 :: 118.649 NE2 :: 111.016 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 0.31 E 0.25 M 0.18 Q 0.13 K 0.09 C Shift Assignments>> CA :: 54.456 CB :: 30.499 CG :: 35.383 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 :: 8.508 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 :: 126.405 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 0.72 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> CA :: 47.179 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.969 HA2 :: 3.540 HA3 :: 3.890 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.849 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 :: 8.743 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 :: 127.405 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 0.46 C 0.37 R 0.13 M 0.01 C Shift Assignments>> CA :: 54.612 CB :: 34.359 CG :: 24.932 CD :: 28.667 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 :: 7.782 HA :: 4.468 HB2 :: 1.570 HB3 :: 1.556 HG2 :: 1.345 HG3 :: 1.017 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 :: 119.289 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 0.57 C 0.32 M 0.07 I 0.01 HN Overlap>> 1.V50 1.V50 C Shift Assignments>> CA :: 61.070 CB :: 31.759 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 :: 8.583 HA :: 4.130 HB :: 0.780(S) HG11 :: 0.457 HG12 :: 0.457 HG13 :: 0.457 HG21 :: 0.590 HG22 :: 0.590 HG23 :: 0.590 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 :: 125.857 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 0.42 C 0.4 M 0.14 I 0.01 HN Overlap>> 1.V49 1.V49 C Shift Assignments>> CA :: 60.191 CB :: 33.745 CG1 :: 20.540 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 :: 8.589 HA :: 4.590 HB :: 1.740 HG11 :: 0.640 HG12 :: 0.640 HG13 :: 0.640 HG21 :: 0.500 HG22 :: 0.500 HG23 :: 0.500 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 :: 125.867 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 0.68 C 0.31 HN Overlap>> 1.E61 1.E61 C Shift Assignments>> CA :: 61.285 CB :: 39.007 CG1 :: 26.603 CG2 :: 15.836 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 :: 8.655 HA :: 4.790 HB :: 1.730 HG12 :: 0.970 HG13 :: 0.970 HG21 :: 0.550 HG22 :: 0.550 HG23 :: 0.550 HD11 :: 0.740 HD12 :: 0.740 HD13 :: 0.740 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 :: 123.398 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 0.36 R 0.33 K 0.21 G 0.09 C Shift Assignments>> CA :: 54.792 CB :: 32.514 CG :: 28.380 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 :: 9.479 HA :: 5.080 HB2 :: 1.760 HB3 :: 1.640 HG2 :: 1.660 HG3 :: 1.430 HD2 :: 3.050 HD3 :: 3.050 HE :: 7.210 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 :: 133.049 NE :: 86.132 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 :: 69.460 CG2 :: 20.854 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 :: 9.005 HA :: 5.000 HB :: 4.260 HG21 :: 1.030 HG22 :: 1.030 HG23 :: 1.030 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 :: 122.284 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 R 0.09 G 0.06 A 0.02 C Shift Assignments>> CA :: 53.313 CB :: 42.925 CG :: 27.439 CD1 :: 23.650 CD2 :: 25.347 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 :: 9.742 HA :: 5.304 HB2 :: 1.710 HB3 :: 1.710 HG :: 1.460 HD11 :: 0.722 HD12 :: 0.722 HD13 :: 0.722 HD21 :: 0.773 HD22 :: 0.773 HD23 :: 0.773 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 :: 128.293 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S55 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.569 HA :: 4.870 HB2 :: 3.850 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 :: 116.469 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 :: 63.669 CB :: 68.541 CG2 :: 22.183 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 :: 4.000 HB :: 4.220 HG21 :: 1.195 HG22 :: 1.195 HG23 :: 1.195 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 0.27 Y 0.23 C 0.17 I 0.1 K 0.07 L 0.06 D 0.04 R 0.01 C Shift Assignments>> CA :: 58.486 CB :: 40.350 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 :: 7.636 HA :: 4.570 HB2 :: 2.680 HB3 :: 3.070 HD1 :: 7.100 HD2 :: 7.100 HE1 :: 7.241 HE2 :: 7.100 HZ :: 6.800 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 :: 121.178 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 0.52 K 0.36 R 0.07 M 0.02 C Shift Assignments>> CA :: 55.688 CB :: 35.984 CG :: 24.094 CD :: 29.216 CE :: 41.342 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 :: 6.862 HA :: 4.130 HB2 :: 1.220 HB3 :: 1.340 HG2 :: 0.900 HG3 :: 0.710 HD2 :: 1.440 HD3 :: 1.440 HE2 :: 2.610 HE3 :: 2.610 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 :: 116.577 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 0.46 D 0.25 C 0.14 L 0.05 F 0.03 Y 0.03 C Shift Assignments>> CA :: 51.322 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 :: 8.581 HA :: 5.800 HB2 :: 2.590 HB3 :: 2.810 HD21 :: 7.418 HD22 :: 6.459 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 :: 123.966 ND2 :: 111.375 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 0.73 C 0.26 C Shift Assignments>> CA :: 60.162 CB :: 72.551 CG2 :: 20.331 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 :: 9.412 HA :: 4.810 HB :: 4.343 HG21 :: 0.980 HG22 :: 0.980 HG23 :: 0.980 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.166 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 0.55 E 0.23 M 0.18 I 0.01 HN Overlap>> 1.I51 1.I51 C Shift Assignments>> CA :: 56.359 CB :: 32.962 CG :: 36.847 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 :: 8.669 HA :: 5.050 HB2 :: 1.830 HB3 :: 1.830 HG2 :: 1.970 HG3 :: 1.970 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.I62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 I 0.44 G 0.02 C Shift Assignments>> CA :: 59.830 CB :: 42.030 CG1 :: 25.662 CG2 :: 19.495 CD1 :: 13.850 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 :: 8.365 HA :: 4.810 HB :: 1.800 HG12 :: 1.620 HG13 :: 1.620 HG21 :: 1.169 HG22 :: 1.169 HG23 :: 1.169 HD11 :: 0.842 HD12 :: 0.842 HD13 :: 0.842 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 :: 119.938 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 0.98 C Shift Assignments>> CA :: 55.942 CB :: 65.274 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.109 HA :: 5.210 HB2 :: 3.380 HB3 :: 3.490 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 :: 116.049 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 F 0.15 C 0.15 Y 0.15 L 0.11 N 0.11 K 0.04 I 0.01 C Shift Assignments>> CA :: 55.464 CB :: 40.015 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 :: 8.069 HA :: 4.620 HB2 :: 2.680 HB3 :: 1.620(S) HD1 :: 6.100 HD2 :: 6.100 HE1 :: 6.751 HE2 :: 6.610 HZ :: 6.610 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 :: 120.249 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 :: 8.854 HA :: 4.760 HB2 :: 1.810 HB3 :: 2.000 HG2 :: 2.310 HG3 :: 2.270 HE21 :: 7.554 HE22 :: 6.796 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 :: 118.330 NE2 :: 112.227 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 0.49 C 0.37 K 0.11 HN Overlap>> 1.I94 1.I94 C Shift Assignments>> CA :: 56.471 CB :: 40.686 CD1 :: 26.067 CD2 :: 23.564 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 :: 9.209 HA :: 4.420 HB2 :: 1.560 HB3 :: 1.770 HG :: 1.760 HD11 :: 0.886 HD12 :: 0.886 HD13 :: 0.886 HD21 :: 0.717 HD22 :: 0.717 HD23 :: 0.717 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 :: 127.326 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 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.821 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.519 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 :: 110.749 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 0.32 E 0.26 M 0.25 Q 0.09 K 0.04 C Shift Assignments>> CA :: 54.904 CB :: 31.282 CG :: 35.488 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 :: 7.746 HA :: 4.680 HB2 :: 1.930 HB3 :: 1.930 HG2 :: 2.180 HG3 :: 2.180 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 :: 121.278 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 0.44 E 0.37 M 0.09 I 0.07 K 0.01 C Shift Assignments>> CA :: 56.695 CB :: 30.947 CG :: 37.474 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 :: 8.969 HA :: 4.960 HB2 :: 1.890 HB3 :: 1.890 HG2 :: 2.040 HG3 :: 2.040 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 :: 9.449 HA :: 5.130 HB2 :: 3.190 HB3 :: 3.230 HD1 :: 7.340 HD2 :: 7.340 HE1 :: 6.931 HE2 :: 6.790 HZ :: 6.220 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 :: 124.249 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 :: 8.509 HA :: 5.130 HB2 :: 2.560 HB3 :: 2.660 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 :: 120.549 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 :: 8.705 HA :: 4.700 HB2 :: 1.740 HB3 :: 1.740 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 :: 126.715 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 :: 69.122 CG2 :: 21.272 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 :: 9.008 HA :: 5.350 HB :: 3.940 HG21 :: 1.140 HG22 :: 1.140 HG23 :: 1.140 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 :: 126.604 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 0.72 C 0.27 C Shift Assignments>> CA :: 61.886 CB :: 71.027 CG2 :: 23.716 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 :: 8.879 HA :: 4.351 HB :: 4.268 HG1 :: 5.960 HG21 :: 0.912 HG22 :: 0.912 HG23 :: 0.912 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 :: 119.483 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>> M 0.47 A 0.46 C 0.03 I 0.02 C Shift Assignments>> CA :: 54.680 CB :: 18.520 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.542 HA :: 3.840 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 :: 123.427 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 0.49 C 0.17 D 0.15 Y 0.07 F 0.05 L 0.02 E 0.01 C Shift Assignments>> CA :: 52.777 CB :: 38.447 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 :: 9.069 HA :: 4.470 HB2 :: 2.760 HB3 :: 2.050 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 :: 110.849 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 :: 7.979 HA :: 3.920 HB2 :: 2.630 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 :: 115.749 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>> R 0.37 C 0.33 K 0.25 G 0.01 C Shift Assignments>> CA :: 55.758 CB :: 30.745 CD :: 42.387 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 :: 7.388 HA :: 4.120 HB2 :: 1.164 HB3 :: 0.500(S) HG2 :: 0.950 HG3 :: 0.730 HD2 :: 2.340(S) HD3 :: 0.230(A) HE :: 9.450(S) HH21 :: 6.070 HH22 :: 6.070 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 :: 117.149 NE :: 90.432 NH2 :: 72.800 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 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 0.06 F 0.05 L 0.03 C Shift Assignments>> CA :: 52.777 CB :: 38.804 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 :: 8.715 HA :: 5.140 HB2 :: 2.690 HB3 :: 2.690 HD21 :: 7.545 HD22 :: 6.932 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 :: 122.834 ND2 :: 113.992 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 0.14 W 0.12 M 0.12 E 0.11 H 0.11 K 0.11 Q 0.07 V 0.02 I 0.01 C Shift Assignments>> CA :: 57.255 CB :: 31.394 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.183 HA :: 5.170 HB2 :: 2.760 HB3 :: 2.530 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 :: 121.513 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 0.41 C 0.35 R 0.18 M 0.02 G 0.01 A 0.01 C Shift Assignments>> CA :: 54.680 CB :: 33.298 CG :: 23.843 CD :: 28.156 CE :: 42.073 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 :: 9.049 HA :: 4.840 HB2 :: 1.760 HB3 :: 1.760 HG2 :: 1.420 HG3 :: 1.330 HD2 :: 1.530 HD3 :: 1.530 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 :: 123.949 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 :: 9.049 HA :: 5.720 HB2 :: 2.050(S) HB3 :: 3.120 HG :: 5.810 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 :: 125.149 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>> V 0.48 C 0.4 I 0.06 M 0.04 C Shift Assignments>> CA :: 61.621 CB :: 35.201 CG1 :: 20.644 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 :: 8.219 HA :: 4.070 HB :: 1.800 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 :: 117.949 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 0.63 V 0.36 C Shift Assignments>> CA :: 59.923 CB :: 31.968 CG1 :: 18.701 CG2 :: 21.637 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 :: 9.763 HA :: 5.180 HB :: 0.940 HG11 :: -0.459(S) HG12 :: -0.459(S) HG13 :: -0.459(S) HG21 :: 0.392 HG22 :: 0.392 HG23 :: 0.392 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 :: 131.571 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 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 :: 9.147 HA :: 4.710 HB2 :: 3.620 HB3 :: 3.620 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 :: 121.313 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 0.51 C 0.19 K 0.11 G 0.11 R 0.05 C Shift Assignments>> CA :: 53.896 CB :: 43.485 CG :: 27.234 CD1 :: 24.846 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 :: 8.790 HA :: 5.030 HB2 :: 1.330 HB3 :: 1.660 HG :: 1.441 HD11 :: 0.766 HD12 :: 0.766 HD13 :: 0.766 HD21 :: 0.749 HD22 :: 0.749 HD23 :: 0.749 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 :: 123.559 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 0.34 N 0.18 L 0.16 C 0.11 K 0.07 F 0.04 Y 0.03 R 0.02 C Shift Assignments>> CA :: 52.329 CB :: 41.246 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 :: 9.032 HA :: 4.740 HB2 :: 2.340 HB3 :: 2.570 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 :: 127.515 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 0.72 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> CA :: 47.179 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.789 HA2 :: 3.540 HA3 :: 3.970 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.549 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 0.07 K 0.05 HN Overlap>> 1.D121 1.D121 C Shift Assignments>> CA :: 53.652 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 :: 8.619 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 :: 126.947 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 0.44 C 0.39 R 0.12 M 0.02 C Shift Assignments>> CA :: 55.397 CB :: 34.305 CG :: 24.545 CD :: 29.159 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 :: 7.909 HA :: 4.898 HB2 :: 1.910 HB3 :: 1.910 HG2 :: 1.268 HG3 :: 1.268 HD2 :: 1.530 HD3 :: 1.530 HE2 :: 2.900 HE3 :: 2.900 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 :: 119.749 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 0.5 G 0.29 C 0.17 K 0.01 A 0.01 HN Overlap>> 1.K100 1.K100 C Shift Assignments>> CA :: 53.076 CB :: 44.084 CG :: 26.150 CD1 :: 24.311 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 :: 8.463 HA :: 4.870 HB2 :: 0.996 HB3 :: 0.586 HG :: 0.854 HD11 :: 0.310 HD12 :: 0.310 HD13 :: 0.310 HD21 :: 0.190 HD22 :: 0.190 HD23 :: 0.190 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 :: 123.506 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 0.75 C 0.21 M 0.01 I 0.01 C Shift Assignments>> CA :: 62.904 CB :: 33.074 CG1 :: 20.644 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 :: 9.639 HA :: 4.530 HB :: 2.000 HG11 :: 0.800 HG12 :: 0.800 HG13 :: 0.800 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 :: 131.649 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 0.42 C 0.29 E 0.06 M 0.06 Y 0.05 D 0.03 F 0.02 K 0.01 C Shift Assignments>> CA :: 52.516 CB :: 36.656 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 :: 9.139 HA :: 5.410 HB2 :: 2.740 HB3 :: 3.380 HD2 :: 6.340 HE1 :: 7.801 HE2 :: 11.850 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 :: 131.749 NE2 :: 163.716 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 0.68 C 0.31 HN Overlap>> 1.L66 1.L66 C Shift Assignments>> CA :: 60.545 CB :: 40.323 CG1 :: 28.111 CG2 :: 17.567 CD1 :: 13.401 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 :: 9.258 HA :: 4.470 HB :: 1.658 HG12 :: 1.450 HG13 :: 0.934 HG21 :: 0.828 HG22 :: 0.828 HG23 :: 0.828 HD11 :: 0.708 HD12 :: 0.708 HD13 :: 0.708 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 :: 127.315 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 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 :: 8.512 HA :: 4.930 HB2 :: 1.680 HB3 :: 1.770 HG2 :: 2.090 HG3 :: 2.090 HE21 :: 6.915 HE22 :: 6.292 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 :: 126.695 NE2 :: 113.404 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 0.37 K 0.36 R 0.23 M 0.01 HN Overlap>> 1.F27 1.F27 C Shift Assignments>> CA :: 55.464 CB :: 35.089 CG :: 25.636 CD :: 29.326 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 :: 8.699 HA :: 5.530 HB2 :: 1.900 HB3 :: 1.860 HG2 :: 1.310 HG3 :: 1.390 HD2 :: 1.560 HD3 :: 1.560 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 :: 121.849 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>> K 0.17 C 0.17 M 0.16 Q 0.11 R 0.09 W 0.08 H 0.07 E 0.06 V 0.04 C Shift Assignments>> CA :: 57.255 CB :: 32.738 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 :: 8.359 HA :: 4.820 HB2 :: 3.060 HB3 :: 3.710 HD1 :: 7.060 HE1 :: 10.170 HE3 :: 7.150 HZ2 :: 7.060 HZ3 :: 6.820 HH2 :: 6.410 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 :: 128.649 NE1 :: 129.794 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 :: 9.209 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 :: 122.749 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 :: 8.381 HA2 :: 3.460 HA3 :: 3.850 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.612 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 0.44 C 0.37 R 0.12 M 0.02 G 0.01 HN Overlap>> 1.L91 1.L91 C Shift Assignments>> CA :: 54.568 CB :: 34.341 CG :: 24.344 CD :: 29.159 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 :: 8.402 HA :: 4.250 HB2 :: 0.100(S) HB3 :: 0.961 HG2 :: 1.170 HG3 :: 1.170 HD2 :: 1.540 HD3 :: 1.540 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 :: 123.591 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 0.66 M 0.2 E 0.11 C Shift Assignments>> CA :: 55.240 CB :: 33.969 CG :: 36.220 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 :: 8.104 HA :: 5.640 HB2 :: 1.790 HB3 :: 1.790 HG2 :: 1.980 HG3 :: 1.980 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 :: 119.248 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 :: 72.032 CG2 :: 19.980 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 :: 9.003 HA :: 5.180 HB :: 4.390 HG21 :: 1.060 HG22 :: 1.060 HG23 :: 1.060 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 :: 118.207 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 :: 8.009 HA :: 5.540 HB2 :: 2.300 HB3 :: 2.560 HD21 :: 7.801 HD22 :: 6.931 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 :: 120.649 ND2 :: 116.394 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F104 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 9.329 HA :: 5.830 HB2 :: 3.060 HB3 :: 2.840 HD1 :: 6.700 HD2 :: 6.700 HE1 :: 7.111 HE2 :: 6.970 HZ :: 6.780 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 :: 119.949 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 0.62 C 0.31 M 0.04 HN Overlap>> 1.Q14 1.Q14 C Shift Assignments>> CA :: 61.733 CB :: 34.081 CG1 :: 21.481 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 :: 9.355 HA :: 4.780 HB :: 1.960 HG11 :: 0.860 HG12 :: 0.860 HG13 :: 0.860 HG21 :: 1.010 HG22 :: 1.010 HG23 :: 1.010 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 :: 128.093 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 0.42 C 0.38 R 0.17 G 0.01 C Shift Assignments>> CA :: 54.568 CB :: 32.962 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 :: 9.209 HA :: 5.270 HB2 :: 1.470 HB3 :: 1.370 HG2 :: 1.150 HG3 :: 1.710 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 :: 127.904 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>> D 0.16 N 0.14 A 0.12 L 0.09 M 0.07 H 0.06 C 0.06 Q 0.04 R 0.04 K 0.04 W 0.03 Y 0.02 E 0.02 F 0.02 C Shift Assignments>> CA :: 54.120 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 :: 8.887 HA :: 4.990 HB2 :: 1.910 HB3 :: 1.910 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 :: 121.713 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 0.8 I 0.15 A 0.03 C Shift Assignments>> CA :: 57.873 CB :: 35.201 CG1 :: 25.422 CG2 :: 16.794 CD1 :: 10.747 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 :: 9.049 HA :: 4.830 HB :: 1.660 HG12 :: 0.450 HG13 :: 0.560 HG21 :: 0.638 HG22 :: 0.638 HG23 :: 0.638 HD11 :: 0.082 HD12 :: 0.082 HD13 :: 0.082 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 :: 124.549 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 0.45 C 0.42 R 0.09 M 0.02 C Shift Assignments>> CA :: 54.953 CB :: 34.861 CG :: 24.199 CD :: 28.841 CE :: 41.883 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 :: 9.115 HA :: 4.510 HB2 :: 1.480 HB3 :: 1.610 HG2 :: 1.190 HG3 :: 1.190 HD2 :: 1.540 HD3 :: 1.540 HE2 :: 2.810 HE3 :: 2.810 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 :: 129.215 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 N 0.15 F 0.15 L 0.09 K 0.02 I 0.01 C Shift Assignments>> CA :: 55.240 CB :: 39.679 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 :: 9.489 HA :: 4.210 HB2 :: 2.880 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 :: 8.309 HA2 :: 3.590 HA3 :: 4.140 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.549 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 0.4 C 0.35 R 0.21 G 0.01 M 0.01 C Shift Assignments>> CA :: 54.904 CB :: 34.305 CG :: 25.453 CD :: 28.902 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 :: 7.919 HA :: 5.030 HB2 :: 1.830 HB3 :: 2.070 HG2 :: 1.512 HG3 :: 1.512 HD2 :: 1.641 HD3 :: 1.641 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 :: 121.949 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 :: 8.209 HA :: 4.870 HB2 :: 1.740 HB3 :: 1.070 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 :: 122.749 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 0.48 C 0.37 M 0.12 C Shift Assignments>> CA :: 60.278 CB :: 33.074 CG2 :: 20.833 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 :: 9.208 HA :: 4.430 HB :: 1.730 HG11 :: 0.530 HG12 :: 0.530 HG13 :: 0.530 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 :: 129.493 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 0.61 M 0.18 E 0.18 C Shift Assignments>> CA :: 53.113 CB :: 37.328 CG :: 31.934 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 :: 9.733 HA :: 5.700 HB2 :: 1.470 HB3 :: 2.210 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 :: 131.093 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 0.95 C 0.04 C Shift Assignments>> CA :: 62.600 CB :: 69.346 CG2 :: 21.167 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 :: 9.350 HA :: 4.980 HB :: 3.840 HG21 :: 1.020 HG22 :: 1.020 HG23 :: 1.020 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 :: 125.693 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 0.49 R 0.28 L 0.12 K 0.09 C Shift Assignments>> CA :: 55.912 CB :: 41.470 CG :: 28.000 CD1 :: 26.861 CD2 :: 28.202 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 :: 9.869 HA :: 5.210 HB2 :: 0.810 HB3 :: 0.980 HG :: 1.170 HD11 :: 0.554 HD12 :: 0.554 HD13 :: 0.554 HD21 :: 0.329 HD22 :: 0.329 HD23 :: 0.329 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 :: 133.349 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 0.94 C 0.05 C Shift Assignments>> CA :: 62.504 CB :: 70.913 CG2 :: 21.272 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 :: 8.815 HA :: 5.390 HB :: 3.940 HG1 :: 6.130 HG21 :: 1.140 HG22 :: 1.140 HG23 :: 1.140 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 :: 117.341 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 0.21 Y 0.17 K 0.17 C 0.14 L 0.12 D 0.07 I 0.04 R 0.03 C Shift Assignments>> CA :: 57.703 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 :: 9.749 HA :: 5.140 HB2 :: 3.120 HB3 :: 2.810 HD1 :: 7.280 HD2 :: 7.280 HE1 :: 7.381 HE2 :: 7.240 HZ :: 7.340 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 :: 132.349 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 :: 9.111 HA2 :: 3.370 HA3 :: 3.620 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 120.098 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 0.31 N 0.17 L 0.15 C 0.11 F 0.08 Y 0.07 K 0.07 R 0.01 HN Overlap>> 1.D89 1.D89 C Shift Assignments>> CA :: 53.785 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 :: 8.613 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 :: 126.905 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 0.82 C 0.15 I 0.01 C Shift Assignments>> CA :: 63.651 CB :: 31.934 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 :: 8.468 HA :: 4.020 HB :: 2.410 HG11 :: 0.880 HG12 :: 0.880 HG13 :: 0.880 HG21 :: 0.990 HG22 :: 0.990 HG23 :: 0.990 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 :: 124.308 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>> C 0.46 V 0.41 M 0.09 I 0.01 C Shift Assignments>> CA :: 60.401 CB :: 34.861 CG1 :: 21.272 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 :: 8.359 HA :: 5.320 HB :: 1.760 HG11 :: 0.740 HG12 :: 0.740 HG13 :: 0.740 HG21 :: 0.850 HG22 :: 0.850 HG23 :: 0.850 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 :: 128.049 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 0.42 L 0.23 C 0.21 M 0.08 K 0.01 G 0.01 C Shift Assignments>> CA :: 49.866 CB :: 22.550 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.699 HA :: 5.190 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 :: 131.349 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 0.46 V 0.44 M 0.05 I 0.03 C Shift Assignments>> CA :: 61.173 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 :: 8.585 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 :: 119.458 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 0.46 K 0.46 R 0.05 G 0.01 C Shift Assignments>> CA :: 54.344 CB :: 34.865 CG :: 28.589 CD :: 41.969 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 :: 9.555 HA :: 4.810 HB2 :: 1.370 HB3 :: 1.370 HG2 :: 1.080 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 :: 129.437 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>> Q 0.2 M 0.2 C 0.2 K 0.16 E 0.06 H 0.03 W 0.03 R 0.03 V 0.01 Y 0.01 C Shift Assignments>> CA :: 55.576 CB :: 33.969 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 :: 8.633 HA :: 5.270 HB2 :: 2.770 HB3 :: 2.870 HD2 :: 6.980 HE1 :: 7.881 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 :: 122.661 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 :: 9.459 HA :: 5.430 HB2 :: 2.790 HB3 :: 3.020 HD1 :: 6.720 HD2 :: 6.720 HE1 :: 6.521 HE2 :: 6.380 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 :: 121.149 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 :: 36.533 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.174 HA :: 5.380 HB2 :: 1.980 HB3 :: 2.100 HG2 :: 2.314 HG3 :: 2.314 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 :: 120.739 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 0.37 C 0.36 R 0.22 M 0.02 G 0.01 C Shift Assignments>> CA :: 57.367 CB :: 32.514 CG :: 25.347 CD :: 29.159 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 :: 9.221 HA :: 4.060 HB2 :: 1.410 HB3 :: 1.410 HG2 :: 0.340(S) HG3 :: 0.770 HD2 :: 1.180 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 :: 125.849 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 0.62 M 0.24 L 0.06 C 0.05 C Shift Assignments>> CA :: 53.089 CB :: 20.540 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.479 HA :: 4.060 HB1 :: 1.120 HB2 :: 1.120 HB3 :: 1.120 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 134.049 Ave N Shift Values>> N :: 123.23(3.7) ########################################################################### Overall Results: #Consistent: 123 #Clerical: 0 #Suspicious: 7 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 128 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 130 #Suspicious: 1 C Shift Results: #Consistent: 369 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 910 #Duplicate: 0 #Unknown: 0 #Suspicious: 12 #Anomalous: 1 N Shift Results: #Consistent: 143 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M20 HG2 = 1.180(S), Expected = 2.44, Std = 0.3600, ChiSquare = 4.6526e-04 1.V49 HB = 0.780(S), Expected = 1.99, Std = 0.3300, ChiSquare = 2.4573e-04 1.F64 HB3 = 1.620(S), Expected = 2.97, Std = 0.3800, ChiSquare = 3.8140e-04 1.R78 HB3 = 0.500(S), Expected = 1.78, Std = 0.2800, ChiSquare = 4.8441e-06 1.R78 HD2 = 2.340(S), Expected = 3.13, Std = 0.2300, ChiSquare = 5.9303e-04 1.R78 HD3 = 0.230(A), Expected = 3.13, Std = 0.2200, ChiSquare = 1.1167e-39 1.R78 HE = 9.450(S), Expected = 7.32, Std = 0.5200, ChiSquare = 4.2007e-05 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 = 2.050(S), Expected = 3.88, Std = 0.2900, ChiSquare = 2.7841e-10 1.V84 HG11 = -0.459(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.5009e-06 1.V84 HG12 = -0.459(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.5009e-06 1.V84 HG13 = -0.459(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.5009e-06 1.K100 HB2 = 0.100(S), Expected = 1.79, Std = 0.2500, ChiSquare = 1.3799e-11 1.K130 HG2 = 0.340(S), Expected = 1.38, Std = 0.2700, ChiSquare = 1.1723e-04