Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.38 C 0.38 A 0.22 C Shift Assignments>> C :: 172.079 CA :: 54.506 CB :: 33.231 CG :: 30.199 CE :: 16.709 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>> HA :: 4.138 HB2 :: 2.037 HB3 :: 2.185 HG2 :: 2.412 HG3 :: 2.547 HE1 :: 2.017 HE2 :: 2.017 HE3 :: 2.017 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) FLAG polypeptide(L) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 R 0.17 D 0.17 K 0.11 C 0.1 F 0.04 Y 0.03 G 0.02 N 0.02 C Shift Assignments>> C :: 177.024 CA :: 54.092 CB :: 42.743 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 :: 8.989 HA :: 4.662 HB2 :: 2.622 HB3 :: 2.824 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 :: 126.287 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 N 0.32 D 0.16 C Shift Assignments>> C :: 177.306 CA :: 56.355 CB :: 38.382 CG :: 176.313 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 :: 9.165 HA :: 4.446 HB2 :: 2.890 HB3 :: 2.890 HD21 :: 7.764 HD22 :: 7.076 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 :: 124.055 ND2 :: 114.135 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 K 0.07 G 0.05 L 0.02 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> C :: 178.824 CA :: 59.401 CB :: 29.437 CG :: 27.522 CD :: 43.021 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 :: 9.092 HA :: 4.183 HB2 :: 1.619 HB3 :: 2.051 HG2 :: 1.861 HG3 :: 1.929 HD2 :: 3.140 HD3 :: 3.163 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 :: 119.970 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.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 177.573 CA :: 66.543 CB :: 31.294 CG1 :: 21.895 CG2 :: 24.286 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 :: 7.588 HA :: 3.458 HB :: 2.067 HG11 :: 0.438 HG12 :: 0.438 HG13 :: 0.438 HG21 :: 0.782 HG22 :: 0.782 HG23 :: 0.782 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 :: 119.312 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 K 0.08 G 0.06 L 0.01 C Shift Assignments>> C :: 179.380 CA :: 60.197 CB :: 29.818 CG :: 27.084 CD :: 43.041 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 :: 3.860 HB2 :: 1.844 HB3 :: 1.993 HG2 :: 1.630 HG3 :: 1.715 HD2 :: 3.289 HD3 :: 3.289 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 :: 120.863 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.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.3 I 0.14 K 0.12 Q 0.07 M 0.01 HN Overlap>> 1.R103 1.N78 1.R103 1.N78 C Shift Assignments>> C :: 179.131 CA :: 58.770 CB :: 28.883 CG :: 35.844 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 :: 8.262 HA :: 4.241 HB2 :: 2.065 HB3 :: 2.255 HG2 :: 2.419 HG3 :: 2.503 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 :: 119.166 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.3 I 0.04 C 0.03 V 0.01 C Shift Assignments>> C :: 179.202 CA :: 55.610 CB :: 18.512 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.421 HA :: 4.046 HB1 :: 1.682 HB2 :: 1.682 HB3 :: 1.682 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.947 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.53 I 0.39 C 0.04 C Shift Assignments>> C :: 176.858 CA :: 64.480 CB :: 26.690 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.490 HA :: 3.767 HB2 :: 2.765 HB3 :: 2.981 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 :: 116.232 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 Q 0.39 E 0.15 C Shift Assignments>> C :: 177.140 CA :: 58.804 CB :: 28.299 CG :: 33.487 CD :: 180.391 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 :: 8.088 HA :: 4.022 HB2 :: 2.176 HB3 :: 2.289 HG2 :: 2.467 HG3 :: 2.511 HE21 :: 7.853 HE22 :: 6.935 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 :: 120.817 NE2 :: 115.693 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Y11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.7 C 0.29 C Shift Assignments>> C :: 178.986 CA :: 61.850 CB :: 38.653 CD1 :: 132.391 CD2 :: 132.490 CE1 :: 117.579 CE2 :: 117.579 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 :: 8.367 HA :: 4.308 HB2 :: 2.833 HB3 :: 3.220 HD1 :: 6.644 HD2 :: 6.644 HE1 :: 6.490 HE2 :: 6.490 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.419 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 C Shift Assignments>> C :: 179.352 CA :: 65.621 CB :: 38.203 CG1 :: 30.672 CG2 :: 17.467 CD1 :: 14.947 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 :: 8.886 HA :: 3.700 HB :: 2.420 HG12 :: 1.192 HG13 :: 2.419 HG21 :: 1.113 HG22 :: 1.113 HG23 :: 1.113 HD11 :: 1.035 HD12 :: 1.035 HD13 :: 1.035 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 :: 119.720 Ave N Shift Values>> N :: 121.6(4.72) 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>> C :: 176.355 CA :: 62.551 CB :: 62.468 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.740 HA :: 4.753 HB2 :: 4.085 HB3 :: 4.186 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 :: 116.217 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.19 F 0.16 Y 0.15 L 0.14 C 0.14 K 0.09 N 0.06 I 0.02 R 0.01 C Shift Assignments>> C :: 176.838 CA :: 55.988 CB :: 40.500 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 :: 8.426 HA :: 4.438 HB2 :: 2.321 HB3 :: 2.604 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.201 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.H15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.41 W 0.32 C 0.25 C Shift Assignments>> C :: 175.451 CA :: 55.320 CB :: 28.275 CD2 :: 120.036 CE1 :: 135.550 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 :: 7.530 HA :: 4.661 HB2 :: 2.477 HB3 :: 3.697 HD2 :: 6.712 HE1 :: 8.440 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 :: 116.777 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.32 R 0.05 G 0.03 C Shift Assignments>> C :: 176.627 CA :: 58.076 CB :: 42.531 CG :: 26.273 CD1 :: 25.104 CD2 :: 24.672 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 :: 7.271 HA :: 3.812 HB2 :: 1.566 HB3 :: 1.924 HG :: 1.959 HD11 :: 0.865 HD12 :: 0.865 HD13 :: 0.865 HD21 :: 0.798 HD22 :: 0.798 HD23 :: 0.798 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 :: 122.531 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.17 C 0.01 HN Overlap>> 1.S33 1.S33 C Shift Assignments>> C :: 177.131 CA :: 51.802 CB :: 18.473 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.243 HA :: 3.937 HB1 :: 1.303 HB2 :: 1.303 HB3 :: 1.303 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 116.354 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.15 N 0.13 C 0.12 F 0.1 Y 0.09 K 0.07 R 0.01 C Shift Assignments>> C :: 177.370 CA :: 54.571 CB :: 40.521 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 :: 7.488 HA :: 4.455 HB2 :: 2.835 HB3 :: 2.969 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 :: 119.230 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.779 CA :: 59.706 CB :: 63.351 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.793 HA :: 4.424 HB2 :: 3.934 HB3 :: 3.959 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 :: 119.892 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.N20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.51 D 0.3 C 0.17 HN Overlap>> 1.F81 1.F81 C Shift Assignments>> C :: 173.838 CA :: 52.586 CB :: 38.799 CG :: 177.633 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 :: 8.520 HA :: 4.869 HB2 :: 2.777 HB3 :: 2.826 HD21 :: 7.680 HD22 :: 6.951 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 :: 119.769 ND2 :: 113.830 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 173.520 CA :: 58.672 CB :: 40.704 CD1 :: 132.240 CD2 :: 132.289 CE1 :: 130.433 CE2 :: 130.567 CZ :: 128.227 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 :: 8.082 HA :: 4.397 HB2 :: 3.081 HB3 :: 2.831 HD1 :: 7.263 HD2 :: 7.263 HE1 :: 7.109 HE2 :: 7.109 HZ :: 6.907 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 :: 121.875 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 D 0.2 R 0.13 C 0.13 G 0.11 K 0.05 N 0.04 F 0.02 Y 0.01 C Shift Assignments>> C :: 175.674 CA :: 52.049 CB :: 43.023 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 :: 7.570 HA :: 4.563 HB2 :: 2.630 HB3 :: 2.722 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 :: 126.780 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 176.441 CA :: 63.650 CB :: 37.741 CG1 :: 29.547 CG2 :: 17.319 CD1 :: 13.820 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 :: 8.720 HA :: 3.555 HB :: 1.852 HG12 :: 1.258 HG13 :: 1.511 HG21 :: 0.958 HG22 :: 0.958 HG23 :: 0.958 HD11 :: 0.953 HD12 :: 0.953 HD13 :: 0.953 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 :: 124.815 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A24 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>> C :: 180.227 CA :: 55.413 CB :: 17.760 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.543 HA :: 3.917 HB1 :: 1.449 HB2 :: 1.449 HB3 :: 1.449 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.943 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.667 CA :: 61.238 CB :: 62.402 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.844 HA :: 4.246 HB3 :: 3.892 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 :: 114.143 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 176.670 CA :: 64.809 CB :: 31.274 CG1 :: 22.179 CG2 :: 22.917 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 :: 7.086 HA :: 3.198 HB :: 2.177 HG11 :: 1.083 HG12 :: 1.083 HG13 :: 1.083 HG21 :: 1.155 HG22 :: 1.155 HG23 :: 1.155 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 :: 122.369 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 A 0.25 I 0.06 C 0.02 C Shift Assignments>> C :: 178.948 CA :: 55.507 CB :: 17.412 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.043 HA :: 3.775 HB1 :: 1.371 HB2 :: 1.371 HB3 :: 1.371 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.045 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 Q 0.4 E 0.15 C Shift Assignments>> C :: 179.289 CA :: 58.625 CB :: 28.155 CG :: 33.714 CD :: 180.155 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 :: 8.089 HA :: 4.053 HB2 :: 2.084 HB3 :: 2.176 HG2 :: 2.401 HG3 :: 2.505 HE21 :: 7.447 HE22 :: 6.822 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 :: 116.168 NE2 :: 111.482 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.37 H 0.33 C 0.28 C Shift Assignments>> C :: 175.895 CA :: 59.132 CB :: 28.947 CD2 :: 119.052 CE1 :: 137.719 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 :: 7.454 HA :: 4.209 HB2 :: 2.638 HB3 :: 3.103 HD2 :: 6.649 HE1 :: 8.703 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 :: 118.117 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 V 0.46 C Shift Assignments>> C :: 173.598 CA :: 59.948 CB :: 31.067 CG1 :: 21.623 CG2 :: 19.268 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 :: 7.309 HA :: 4.441 HB :: 2.562 HG11 :: 1.046 HG12 :: 1.046 HG13 :: 1.046 HG21 :: 0.991 HG22 :: 0.991 HG23 :: 0.991 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 :: 106.791 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 I 0.23 C 0.17 R 0.09 L 0.09 V 0.04 W 0.02 Q 0.02 T 0.01 M 0.01 H 0.01 C Shift Assignments>> C :: 173.679 CA :: 59.814 CB :: 24.898 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.837 HA :: 3.929 HB2 :: 3.086 HB3 :: 3.086 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 :: 116.363 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 A 0.14 G 0.13 L 0.06 C Shift Assignments>> C :: 176.243 CA :: 52.555 CB :: 48.238 CG :: 25.942 CD1 :: 26.598 CD2 :: 23.544 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 :: 8.061 HA :: 4.871 HB2 :: 1.351 HB3 :: 1.523 HG :: 1.702 HD11 :: 0.738 HD12 :: 0.738 HD13 :: 0.738 HD21 :: 0.997 HD22 :: 0.997 HD23 :: 0.997 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 :: 118.159 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S33 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.A17 1.A17 H Shift Assignments>> H :: 8.221 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 :: 116.259 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 178.473 CA :: 66.404 CB :: 31.712 CG :: 28.155 CD :: 49.964 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 :: 3.951 HB2 :: 2.113 HB3 :: 2.165 HG2 :: 1.817 HG3 :: 2.385 HD2 :: 3.891 HD3 :: 4.018 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.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.361 CA :: 61.358 CB :: 62.140 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.343 HA :: 4.192 HB3 :: 3.862 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 :: 111.653 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.36 K 0.11 G 0.04 L 0.01 C Shift Assignments>> C :: 178.850 CA :: 58.714 CB :: 29.804 CG :: 27.408 CD :: 42.942 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 :: 7.868 HA :: 4.243 HB2 :: 1.993 HB3 :: 1.993 HG2 :: 1.767 HG3 :: 1.808 HD2 :: 3.289 HD3 :: 3.386 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 :: 124.303 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.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.45 R 0.04 C Shift Assignments>> C :: 177.894 CA :: 58.289 CB :: 40.775 CG :: 27.171 CD1 :: 26.181 CD2 :: 22.998 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 :: 8.593 HA :: 4.052 HB2 :: 1.310 HB3 :: 1.949 HG :: 1.513 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 HD21 :: 0.942 HD22 :: 0.942 HD23 :: 0.942 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.319 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.25 T 0.22 P 0.21 I 0.18 C 0.03 F 0.02 Y 0.01 W 0.01 S 0.01 C Shift Assignments>> C :: 176.577 CA :: 62.824 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.478 HA :: 4.066 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 :: 113.612 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.H39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.39 H 0.32 C 0.27 C Shift Assignments>> C :: 177.138 CA :: 59.316 CB :: 29.226 CD2 :: 119.891 CE1 :: 136.980 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 :: 7.983 HA :: 4.403 HB2 :: 3.388 HB3 :: 3.388 HD2 :: 7.228 HE1 :: 8.462 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 :: 119.938 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.33 R 0.08 G 0.03 C Shift Assignments>> C :: 178.876 CA :: 57.990 CB :: 42.609 CG :: 26.811 CD1 :: 23.604 CD2 :: 25.128 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 :: 8.432 HA :: 4.045 HB2 :: 1.863 HB3 :: 1.493 HG :: 1.761 HD11 :: 0.887 HD12 :: 0.887 HD13 :: 0.887 HD21 :: 0.902 HD22 :: 0.902 HD23 :: 0.902 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 :: 120.053 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.76 C 0.23 C Shift Assignments>> C :: 178.022 CA :: 62.523 CB :: 39.534 CD1 :: 131.425 CD2 :: 131.491 CE1 :: 131.515 CE2 :: 131.536 CZ :: 129.331 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 :: 8.937 HA :: 3.736 HB2 :: 3.072 HB3 :: 3.454 HD1 :: 7.076 HD2 :: 7.076 HE1 :: 6.831 HE2 :: 6.831 HZ :: 6.032 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 :: 120.491 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 K 0.09 G 0.06 L 0.01 C Shift Assignments>> C :: 179.850 CA :: 59.243 CB :: 29.748 CG :: 27.825 CD :: 43.107 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 :: 8.009 HA :: 4.021 HB2 :: 1.928 HB3 :: 1.966 HG2 :: 1.569 HG3 :: 1.735 HD3 :: 3.147 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 :: 117.688 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.Q43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Q 0.38 E 0.21 C Shift Assignments>> C :: 177.917 CA :: 58.715 CB :: 29.345 CG :: 33.934 CD :: 180.108 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 :: 8.286 HA :: 4.006 HB2 :: 2.120 HB3 :: 2.139 HG2 :: 2.254 HG3 :: 2.411 HE21 :: 7.449 HE22 :: 6.837 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 :: 118.179 NE2 :: 111.898 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 Q 0.35 E 0.18 C Shift Assignments>> C :: 177.314 CA :: 57.913 CB :: 29.027 CG :: 34.736 CD :: 178.731 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 :: 8.296 HA :: 4.208 HB2 :: 1.911 HB3 :: 2.065 HG2 :: 2.417 HG3 :: 2.455 HE21 :: 7.480 HE22 :: 6.951 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 :: 114.928 NE2 :: 112.182 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.L45 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.53 C 0.24 R 0.12 G 0.05 A 0.03 C Shift Assignments>> C :: 178.381 CA :: 54.564 CB :: 43.031 CG :: 27.599 CD1 :: 25.068 CD2 :: 23.061 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 :: 4.567 HB2 :: 1.709 HB3 :: 1.474 HG :: 0.999 HD11 :: -0.174(S) HD12 :: -0.174(S) HD13 :: -0.174(S) HD21 :: 0.529 HD22 :: 0.529 HD23 :: 0.529 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.028 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G46 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>> C :: 173.114 CA :: 46.080 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.852 HA2 :: 4.005 HA3 :: 4.167 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.569 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 G 0.08 I 0.03 A 0.01 C Shift Assignments>> C :: 172.231 CA :: 59.240 CB :: 42.470 CG1 :: 26.658 CG2 :: 14.133 CD1 :: 17.581 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 :: 7.281 HA :: 4.735 HB :: 2.064 HG12 :: 1.450 HG13 :: 1.762 HG21 :: 1.027 HG22 :: 1.027 HG23 :: 1.027 HD11 :: 1.100 HD12 :: 1.100 HD13 :: 1.100 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 115.396 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 174.600 CA :: 57.092 CB :: 65.286 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.298 HA :: 4.725 HB2 :: 4.071 HB3 :: 4.599 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.685 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 HN Overlap>> 1.R57 1.R57 C Shift Assignments>> C :: 177.888 CA :: 65.881 CB :: 31.149 CG1 :: 21.107 CG2 :: 21.373 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 :: 8.296 HA :: 3.081 HB :: 1.813 HG11 :: 0.180 HG12 :: 0.180 HG13 :: 0.180 HG21 :: 0.709 HG22 :: 0.709 HG23 :: 0.709 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 :: 120.175 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.4 R 0.06 C Shift Assignments>> C :: 180.412 CA :: 57.962 CB :: 41.224 CG :: 27.809 CD1 :: 24.879 CD2 :: 23.568 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 :: 8.138 HA :: 4.011 HB2 :: 1.639 HB3 :: 1.805 HG :: 1.637 HD11 :: 1.051 HD12 :: 1.051 HD13 :: 1.051 HD21 :: 0.997 HD22 :: 0.997 HD23 :: 0.997 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 :: 116.998 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.25 V 0.23 I 0.21 P 0.12 C 0.04 F 0.03 Y 0.02 W 0.02 S 0.02 C Shift Assignments>> C :: 176.081 CA :: 62.174 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.087 HA :: 4.279 HB3 :: 4.096 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 :: 117.207 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.W52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.69 C 0.3 C Shift Assignments>> C :: 178.579 CA :: 63.288 CB :: 29.159 CD1 :: 127.023 CE3 :: 119.421 CZ2 :: 115.298 CZ3 :: 121.288 CH2 :: 124.468 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 :: 8.913 HA :: 4.067 HB2 :: 3.498 HB3 :: 3.728 HD1 :: 7.365 HE1 :: 10.427 HE3 :: 7.414 HZ2 :: 7.474 HZ3 :: 7.048 HH2 :: 7.225 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 :: 124.958 NE1 :: 130.955 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.R53 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.41 C 0.38 K 0.12 G 0.06 C Shift Assignments>> C :: 177.290 CA :: 60.443 CB :: 30.001 CG :: 28.433 CD :: 42.899 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 :: 8.547 HA :: 3.578 HB3 :: 1.535 HG2 :: 1.175 HG3 :: 1.308 HD2 :: 2.090(S) HD3 :: 2.541 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 :: 118.356 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.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 I 0.27 K 0.04 M 0.02 Q 0.01 C Shift Assignments>> C :: 178.460 CA :: 59.982 CB :: 29.759 CG :: 36.670 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 :: 8.002 HA :: 4.016 HB2 :: 2.192 HB3 :: 2.254 HG2 :: 2.304 HG3 :: 2.347 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 :: 118.818 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.21 C 0.16 D 0.11 L 0.1 K 0.07 I 0.05 N 0.02 C Shift Assignments>> C :: 179.313 CA :: 57.131 CB :: 40.227 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 :: 8.111 HA :: 4.289 HB2 :: 2.454 HB3 :: 2.673 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 :: 119.156 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Q56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 Q 0.38 E 0.02 C Shift Assignments>> C :: 178.700 CA :: 57.487 CB :: 27.430 CG :: 32.328 CD :: 179.334 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 :: 8.099 HA :: 3.781 HB2 :: 1.535 HB3 :: 1.829 HG2 :: 1.521 HG3 :: 1.521 HE21 :: 6.565 HE22 :: 6.727 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 :: 119.807 NE2 :: 113.889 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.R57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 C 0.36 R 0.13 HN Overlap>> 1.V49 1.V49 C Shift Assignments>> C :: 178.185 CA :: 60.671 CB :: 31.221 CG :: 28.502 CD :: 44.960 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 :: 8.240 HA :: 3.898 HB2 :: 2.307 HB3 :: 1.926 HG2 :: 1.586 HG3 :: 2.142 HD2 :: 2.815 HD3 :: 3.042 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 :: 120.129 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.I58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 I 0.1 C Shift Assignments>> C :: 178.357 CA :: 61.684 CB :: 34.538 CG1 :: 26.813 CG2 :: 17.805 CD1 :: 8.408 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.885 HA :: 3.978 HB :: 2.284 HG12 :: 1.565 HG13 :: 2.017 HG21 :: 0.599 HG22 :: 0.599 HG23 :: 0.599 HD11 :: 0.775 HD12 :: 0.775 HD13 :: 0.775 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 :: 118.096 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.25 T 0.23 I 0.19 P 0.15 C 0.03 F 0.03 Y 0.02 W 0.01 S 0.01 C Shift Assignments>> C :: 177.731 CA :: 62.459 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.563 HA :: 4.010 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 :: 117.208 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Q60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 Q 0.39 E 0.03 C Shift Assignments>> C :: 177.958 CA :: 58.233 CB :: 27.288 CG :: 33.070 CD :: 178.737 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 :: 8.471 HA :: 4.228 HB2 :: 2.147 HB3 :: 2.038 HG2 :: 2.249 HG3 :: 2.397 HE21 :: 7.183 HE22 :: 6.785 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.780 NE2 :: 109.951 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.A61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.32 I 0.04 C 0.03 C Shift Assignments>> C :: 179.360 CA :: 55.413 CB :: 18.124 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.504 HA :: 3.947 HB1 :: 1.809 HB2 :: 1.809 HB3 :: 1.809 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.352 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.37 R 0.16 M 0.01 C Shift Assignments>> C :: 179.330 CA :: 60.632 CB :: 32.580 CG :: 25.744 CD :: 29.966 CE :: 41.447 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 :: 8.776 HA :: 3.722 HB2 :: 2.040 HB3 :: 2.070 HG2 :: 1.653 HG3 :: 1.680 HD2 :: 1.527 HD3 :: 1.527 HE2 :: 2.581 HE3 :: 2.656 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 :: 117.072 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.36 R 0.04 C Shift Assignments>> C :: 180.902 CA :: 58.446 CB :: 41.598 CG :: 27.097 CD1 :: 24.773 CD2 :: 24.280 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 :: 7.670 HA :: 4.233 HB2 :: 1.784 HB3 :: 2.009 HG :: 1.561 HD11 :: 0.938 HD12 :: 0.938 HD13 :: 0.938 HD21 :: 0.982 HD22 :: 0.982 HD23 :: 0.982 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 :: 121.196 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.35 R 0.15 G 0.04 A 0.01 C Shift Assignments>> C :: 180.869 CA :: 57.782 CB :: 42.760 CG :: 27.093 CD1 :: 25.513 CD2 :: 21.723 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 :: 8.585 HA :: 4.088 HB2 :: 1.450 HB3 :: 2.028 HG :: 1.965 HD11 :: 0.927 HD12 :: 0.927 HD13 :: 0.927 HD21 :: 0.859 HD22 :: 0.859 HD23 :: 0.859 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 :: 121.842 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 R 0.31 L 0.26 G 0.05 K 0.02 HN Overlap>> 1.R4 1.R4 C Shift Assignments>> C :: 178.659 CA :: 57.408 CB :: 43.013 CG :: 27.730 CD1 :: 27.520 CD2 :: 23.114 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 :: 9.100 HA :: 4.346 HB2 :: 1.431 HB3 :: 2.406 HG :: 2.003 HD11 :: 0.525 HD12 :: 0.525 HD13 :: 0.525 HD21 :: 0.823 HD22 :: 0.823 HD23 :: 0.823 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.872 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 176.580 CA :: 60.155 CB :: 65.198 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.303 HA :: 4.211 HB3 :: 4.222 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 :: 110.490 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.240 CA :: 62.400 CB :: 71.512 CG2 :: 21.307 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 :: 7.901 HA :: 4.812 HB :: 4.485 HG21 :: 1.407 HG22 :: 1.407 HG23 :: 1.407 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 :: 108.414 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.68 C 0.3 C Shift Assignments>> C :: 174.263 CA :: 60.124 CB :: 72.795 CG2 :: 21.163 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 :: 7.507 HA :: 5.096 HB :: 4.419 HG21 :: 1.322 HG22 :: 1.322 HG23 :: 1.322 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 :: 111.673 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.R69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.34 C 0.25 L 0.18 K 0.17 G 0.04 C Shift Assignments>> C :: 176.568 CA :: 53.692 CB :: 28.814 CG :: 26.833 CD :: 42.780 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 :: 8.767 HA :: 4.422 HB2 :: 1.605 HB3 :: 2.183 HG2 :: 1.615 HG3 :: 1.711 HD2 :: 3.193 HD3 :: 3.193 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 :: 118.034 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.M70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.39 A 0.13 C Shift Assignments>> CA :: 55.386 CB :: 34.080 CG :: 31.619 CE :: 16.819 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.996 HA :: 4.470 HB2 :: 1.729 HB3 :: 1.957 HG2 :: 2.559 HG3 :: 2.587 HE1 :: 2.085 HE2 :: 2.085 HE3 :: 2.085 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 :: 122.491 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.P71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 177.204 CA :: 62.915 CB :: 32.380 CG :: 27.968 CD :: 51.073 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 :: 4.574 HB2 :: 2.593 HB3 :: 1.967 HG2 :: 2.144 HG3 :: 2.242 HD2 :: 4.098 HD3 :: 3.566 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.I72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 C Shift Assignments>> C :: 177.760 CA :: 65.627 CB :: 36.771 CG1 :: 29.298 CG2 :: 18.155 CD1 :: 12.089 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 :: 8.782 HA :: 3.407 HB :: 1.929 HG12 :: 1.229 HG13 :: 1.714 HG21 :: 0.981 HG22 :: 0.981 HG23 :: 0.981 HD11 :: 0.801 HD12 :: 0.801 HD13 :: 0.801 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 :: 124.417 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.36 I 0.03 C 0.03 C Shift Assignments>> C :: 180.248 CA :: 55.232 CB :: 18.338 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.109 HA :: 3.974 HB1 :: 1.501 HB2 :: 1.501 HB3 :: 1.501 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.077 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.761 CA :: 65.841 CB :: 68.248 CG2 :: 22.477 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 :: 7.112 HA :: 3.875 HB :: 4.192 HG21 :: 1.367 HG22 :: 1.367 HG23 :: 1.367 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 :: 114.866 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>> V 0.97 C 0.02 C Shift Assignments>> C :: 177.048 CA :: 67.681 CB :: 30.831 CG1 :: 22.159 CG2 :: 22.542 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 :: 8.087 HA :: 3.305 HB :: 2.271 HG11 :: 0.897 HG12 :: 0.897 HG13 :: 0.897 HG21 :: 0.848 HG22 :: 0.848 HG23 :: 0.848 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.901 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G76 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.8 C 0.11 L 0.05 C Shift Assignments>> C :: 176.562 CA :: 46.293 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.673 HA2 :: 2.235(S) HA3 :: 3.003 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 102.438 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 K 0.09 G 0.08 C Shift Assignments>> C :: 180.332 CA :: 59.550 CB :: 30.085 CG :: 28.020 CD :: 43.349 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 :: 7.760 HA :: 3.982 HB2 :: 1.903 HB3 :: 1.903 HG2 :: 1.729 HG3 :: 1.849 HD2 :: 3.228 HD3 :: 3.283 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.228 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.N78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 C 0.36 D 0.23 HN Overlap>> 1.E7 1.R103 1.E7 1.R103 C Shift Assignments>> C :: 176.105 CA :: 55.615 CB :: 38.806 CG :: 176.430 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 :: 8.230 HA :: 4.397 HB2 :: 2.594 HB3 :: 2.873 HD21 :: 7.144 HD22 :: 6.719 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 :: 119.139 ND2 :: 110.816 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 V 0.35 C Shift Assignments>> C :: 174.220 CA :: 59.911 CB :: 31.400 CG1 :: 18.776 CG2 :: 20.867 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 :: 7.323 HA :: 4.438 HB :: 2.473 HG11 :: 1.045 HG12 :: 1.045 HG13 :: 1.045 HG21 :: 0.908 HG22 :: 0.908 HG23 :: 0.908 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 :: 108.664 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G80 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>> C :: 174.383 CA :: 45.739 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.286 HA2 :: 3.540 HA3 :: 4.023 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.635 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.59 C 0.4 HN Overlap>> 1.N20 1.N20 C Shift Assignments>> C :: 174.570 CA :: 56.375 CB :: 39.941 CD1 :: 131.491 CD2 :: 131.491 CE1 :: 131.536 CE2 :: 131.536 CZ :: 130.043 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 :: 8.535 HA :: 4.845 HB2 :: 2.588 HB3 :: 2.943 HD1 :: 7.094 HD2 :: 7.094 HE1 :: 6.841 HE2 :: 6.841 HZ :: 6.532 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 :: 119.772 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D82 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 0.06 R 0.03 C Shift Assignments>> C :: 175.170 CA :: 55.195 CB :: 41.010 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 :: 8.564 HA :: 4.491 HB2 :: 2.735 HB3 :: 2.735 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 123.028 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.18 R 0.16 C 0.12 G 0.09 K 0.05 N 0.03 F 0.02 Y 0.02 C Shift Assignments>> C :: 176.347 CA :: 52.690 CB :: 43.152 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 :: 7.789 HA :: 4.947 HB2 :: 2.704 HB3 :: 3.087 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 :: 118.576 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Q84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 Q 0.42 E 0.06 C Shift Assignments>> C :: 177.986 CA :: 58.909 CB :: 28.267 CG :: 33.215 CD :: 178.996 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 :: 9.104 HA :: 4.333 HB2 :: 2.161 HB3 :: 2.287 HG2 :: 2.327 HG3 :: 2.534 HE21 :: 7.594 HE22 :: 6.849 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 :: 126.543 NE2 :: 111.480 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.L85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.42 R 0.01 C Shift Assignments>> C :: 179.472 CA :: 57.958 CB :: 40.678 CG :: 27.259 CD1 :: 24.515 CD2 :: 23.654 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 :: 8.419 HA :: 4.210 HB2 :: 1.703 HB3 :: 1.988 HG :: 1.705 HD11 :: 1.013 HD12 :: 1.013 HD13 :: 1.013 HD21 :: 0.945 HD22 :: 0.945 HD23 :: 0.945 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 :: 123.486 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.Y86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.61 C 0.37 C Shift Assignments>> C :: 177.195 CA :: 60.367 CB :: 38.184 CD1 :: 132.798 CD2 :: 132.909 CE1 :: 118.470 CE2 :: 118.470 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 :: 8.042 HA :: 4.288 HB2 :: 3.270 HB3 :: 3.299 HD1 :: 7.332 HD2 :: 7.332 HE1 :: 6.985 HE2 :: 6.985 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.679 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.F87 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.5 C 0.48 Y 0.01 C Shift Assignments>> C :: 175.875 CA :: 58.536 CB :: 38.124 CD1 :: 132.331 CD2 :: 132.433 CE1 :: 129.618 CE2 :: 129.618 CZ :: 128.006 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 :: 8.219 HA :: 3.261 HB2 :: 3.021 HB3 :: 3.299 HD1 :: 6.790 HD2 :: 6.790 HE1 :: 6.922 HE2 :: 6.922 HZ :: 6.633 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.536 Ave N Shift Values>> N :: 120.69(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) FLAG polypeptide(L) 1.S88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.25 T 0.23 I 0.19 P 0.15 C 0.03 F 0.03 Y 0.02 W 0.01 S 0.01 C Shift Assignments>> C :: 175.926 CA :: 62.398 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.082 HA :: 3.951 HB3 :: 3.263 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 :: 112.937 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 G 0.14 K 0.04 C Shift Assignments>> C :: 179.414 CA :: 59.452 CB :: 30.242 CG :: 27.524 CD :: 43.755 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 :: 7.843 HA :: 3.975 HB2 :: 1.849 HB3 :: 1.972 HG2 :: 1.588 HG3 :: 1.847 HD2 :: 3.210 HD3 :: 3.252 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.621 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.V90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 C Shift Assignments>> C :: 177.752 CA :: 66.208 CB :: 31.649 CG1 :: 21.344 CG2 :: 22.696 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 :: 8.235 HA :: 3.530 HB :: 1.641 HG11 :: 0.865 HG12 :: 0.865 HG13 :: 0.865 HG21 :: 0.719 HG22 :: 0.719 HG23 :: 0.719 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 :: 122.095 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.F91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.52 F 0.17 C 0.14 Y 0.14 C Shift Assignments>> C :: 178.386 CA :: 62.523 CB :: 39.528 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 :: 8.763 HA :: 3.584 HB2 :: 2.239 HB3 :: 2.519 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 :: 121.769 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.18 M 0.02 C Shift Assignments>> C :: 179.621 CA :: 58.597 CB :: 32.290 CG :: 25.081 CD :: 29.217 CE :: 42.009 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 :: 8.237 HA :: 4.217 HB2 :: 1.629 HB3 :: 1.882 HG3 :: 1.313 HD2 :: 1.476 HD3 :: 1.538 HE3 :: 2.902 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 :: 121.441 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.36 R 0.19 M 0.02 C Shift Assignments>> C :: 178.611 CA :: 59.356 CB :: 31.785 CG :: 24.601 CD :: 29.081 CE :: 41.825 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 :: 8.013 HA :: 3.956 HB2 :: 1.922 HB3 :: 2.084 HG2 :: 1.413 HG3 :: 1.561 HD2 :: 1.670 HD3 :: 1.753 HE3 :: 2.991 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.286 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.C94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.42 P 0.29 C 0.1 W 0.05 R 0.02 V 0.02 E 0.01 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 176.440 CA :: 62.517 CB :: 28.104 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.818 HA :: 4.224 HB2 :: 2.601 HB3 :: 2.828 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 :: 113.581 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.T95 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 176.237 CA :: 62.507 CB :: 71.481 CG2 :: 19.202 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 :: 8.038 HA :: 4.397 HB :: 4.038 HG21 :: 0.211(S) HG22 :: 0.211(S) HG23 :: 0.211(S) 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 :: 106.903 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.09 C 0.08 R 0.03 C Shift Assignments>> C :: 172.550 CA :: 45.264 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.526 HA2 :: 3.724 HA3 :: 4.374 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.762 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.41 L 0.26 C 0.19 M 0.09 K 0.02 C Shift Assignments>> C :: 175.280 CA :: 50.176 CB :: 22.551 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 :: 4.841 HB1 :: 1.491 HB2 :: 1.491 HB3 :: 1.491 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.656 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.1 H 0.09 K 0.09 R 0.09 M 0.08 C 0.08 E 0.07 W 0.07 L 0.06 Y 0.06 F 0.05 S 0.03 D 0.03 N 0.01 C Shift Assignments>> CA :: 56.612 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.817 HA :: 4.656 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 :: 114.919 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.12 C Shift Assignments>> C :: 177.585 CA :: 66.202 CB :: 32.030 CG :: 27.203 CD :: 49.492 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 :: 3.500 HB2 :: 1.536 HB3 :: 1.842 HG3 :: 1.499 HD2 :: 3.624 HD3 :: 3.991 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.S100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.23 I 0.22 V 0.21 P 0.09 C 0.04 F 0.04 Y 0.03 S 0.02 W 0.02 E 0.01 R 0.01 C Shift Assignments>> C :: 177.441 CA :: 61.891 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.254 HA :: 4.029 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 :: 111.230 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.17 K 0.05 M 0.03 Q 0.01 C Shift Assignments>> C :: 179.288 CA :: 58.822 CB :: 29.846 CG :: 36.590 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 :: 7.848 HA :: 4.021 HB2 :: 2.377 HB3 :: 2.064 HG2 :: 2.340 HG3 :: 2.358 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 :: 125.150 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.35 F 0.24 Y 0.19 C 0.16 K 0.01 C Shift Assignments>> C :: 178.343 CA :: 61.315 CB :: 40.083 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 :: 8.923 HA :: 4.155 HB2 :: 3.264 HB3 :: 3.301 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 :: 121.281 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.28 G 0.25 C 0.25 L 0.16 K 0.02 I 0.02 HN Overlap>> 1.E7 1.E7 1.N78 1.N78 C Shift Assignments>> C :: 177.602 CA :: 59.235 CG :: 26.184 CD :: 44.247 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 :: 8.210 HA :: 3.830 HB2 :: 2.000 HB3 :: 2.000 HG2 :: 1.752 HG3 :: 1.845 HD2 :: 3.146 HD3 :: 3.431 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 :: 119.223 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.A104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.42 C 0.02 I 0.01 C Shift Assignments>> C :: 179.126 CA :: 54.188 CB :: 18.254 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.905 HA :: 4.186 HB1 :: 1.493 HB2 :: 1.493 HB3 :: 1.493 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.546 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.515 CA :: 45.317 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.676 HA2 :: 3.849 HA3 :: 4.052 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.677 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.C106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.15 R 0.13 C 0.13 W 0.12 K 0.11 Q 0.1 E 0.09 H 0.07 L 0.04 C Shift Assignments>> C :: 173.823 CA :: 59.123 CB :: 28.004 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.599 HA :: 4.447 HB2 :: 2.908 HB3 :: 2.935 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 :: 118.321 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 M 0.11 I 0.07 K 0.05 Q 0.04 C Shift Assignments>> CA :: 57.989 CB :: 30.733 CG :: 36.177 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 :: 7.740 HA :: 4.110 HB2 :: 1.931 HB3 :: 2.057 HG2 :: 2.261 HG3 :: 2.313 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 :: 126.982 Ave N Shift Values>> N :: 120.68(3.68) ########################################################################### Overall Results: #Consistent: 102 #Clerical: 0 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 106 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 106 #Suspicious: 1 C Shift Results: #Consistent: 465 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 707 #Duplicate: 0 #Unknown: 0 #Suspicious: 8 #Anomalous: 0 N Shift Results: #Consistent: 114 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L45 HD11 = -0.174(S), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7176e-04 1.L45 HD12 = -0.174(S), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7176e-04 1.L45 HD13 = -0.174(S), Expected = 0.77, Std = 0.2700, ChiSquare = 4.7176e-04 1.R53 HD2 = 2.090(S), Expected = 3.13, Std = 0.2300, ChiSquare = 6.1334e-06 1.G76 HA2 = 2.235(S), Expected = 3.95, Std = 0.4000, ChiSquare = 1.8070e-05 1.F87 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.T95 HG21 = 0.211(S), Expected = 1.16, Std = 0.2800, ChiSquare = 7.0075e-04 1.T95 HG22 = 0.211(S), Expected = 1.16, Std = 0.2800, ChiSquare = 7.0075e-04 1.T95 HG23 = 0.211(S), Expected = 1.16, Std = 0.2800, ChiSquare = 7.0075e-04