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 0.84 C 0.14 C Shift Assignments>> CA :: 63.858 CB :: 31.954 CG1 :: 22.021 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 :: 4.123 HB :: 2.181 HG11 :: 0.854 HG12 :: 0.854 HG13 :: 0.854 HG21 :: 0.765 HG22 :: 0.765 HG23 :: 0.765 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 0.48 C 0.3 E 0.17 K 0.02 C Shift Assignments>> CA :: 61.133 CB :: 28.708 CG :: 36.786 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 :: 9.470 HA :: 4.090 HB2 :: 1.999 HB3 :: 1.990 HG2 :: 2.364 HG3 :: 2.308 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 :: 122.658 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 0.49 M 0.44 C 0.03 I 0.01 C Shift Assignments>> CA :: 54.557 CB :: 18.709 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.033 HA :: 3.980 HB1 :: 1.123 HB2 :: 1.123 HB3 :: 1.123 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.774 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 0.24 I 0.2 C 0.18 K 0.02 L 0.02 D 0.01 C Shift Assignments>> CA :: 59.720 CB :: 39.998 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 :: 7.993 HA :: 4.313 HB2 :: 2.952 HB3 :: 3.186 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 111.932 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 0.16 C 0.13 R 0.09 W 0.05 K 0.02 Q 0.02 L 0.02 H 0.02 E 0.02 C Shift Assignments>> CA :: 61.082 CB :: 26.706 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.427 HA :: 4.455 HB2 :: 3.239 HB3 :: 2.660 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 :: 117.365 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 0.85 M 0.1 C 0.02 C Shift Assignments>> CA :: 50.927 CB :: 19.561 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.404 HA :: 4.130 HB1 :: 0.581 HB2 :: 0.581 HB3 :: 0.581 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 0.95 C 0.04 C Shift Assignments>> CA :: 63.332 CB :: 69.021 CG2 :: 21.809 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 :: 7.850 HA :: 4.579 HB :: 3.850 HG21 :: 0.947 HG22 :: 0.947 HG23 :: 0.947 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 :: 116.293 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 0.17 K 0.16 R 0.1 H 0.1 W 0.08 Q 0.08 E 0.06 V 0.01 C Shift Assignments>> CA :: 55.324 CB :: 32.365 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 :: 9.704 HA :: 5.206 HB2 :: 3.120 HB3 :: 3.120 HE1 :: 10.044 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 :: 128.497 NE1 :: 129.931 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 0.39 K 0.31 R 0.25 M 0.02 G 0.01 C Shift Assignments>> CA :: 54.680 CB :: 35.801 CG :: 25.025 CD :: 29.563 CE :: 42.276 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 :: 9.806 HA :: 5.313 HB2 :: 1.731 HB3 :: 1.841 HG2 :: 1.480 HG3 :: 1.331 HD2 :: 1.620 HD3 :: 1.620 HE2 :: 2.845 HE3 :: 2.846 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 :: 121.810 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 0.47 C 0.29 R 0.16 G 0.04 C Shift Assignments>> CA :: 56.461 CB :: 42.864 CG :: 26.574 CD1 :: 26.898 CD2 :: 23.755 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 :: 7.758 HA :: 3.807 HB2 :: 1.465 HB3 :: 1.181 HG :: 1.238 HD11 :: 0.754 HD12 :: 0.754 HD13 :: 0.754 HD21 :: 0.261 HD22 :: 0.261 HD23 :: 0.261 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 :: 126.293 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 0.9 C 0.09 C Shift Assignments>> CA :: 61.994 CB :: 69.875 CG2 :: 22.547 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 :: 9.508 HA :: 4.473 HB :: 4.089 HG21 :: 1.117 HG22 :: 1.117 HG23 :: 1.117 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 :: 118.923 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 0.25 L 0.24 K 0.13 C 0.1 R 0.09 N 0.06 F 0.05 Y 0.04 C Shift Assignments>> CA :: 53.550 CB :: 42.039 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 :: 7.631 HA :: 4.790 HB2 :: 2.618 HB3 :: 2.484 HD21 :: 7.770 HD22 :: 7.205 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 :: 119.046 ND2 :: 111.704 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 :: 57.417 CB :: 64.881 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.354 HA :: 4.975 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 :: 117.094 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 0.32 Q 0.16 E 0.08 K 0.03 HN Overlap>> 1.V105 1.V105 C Shift Assignments>> CA :: 55.121 CB :: 32.154 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 :: 9.318 HA :: 4.723 HB2 :: 1.950 HB3 :: 2.100 HG2 :: 2.243 HG3 :: 2.249 HE21 :: 7.637 HE22 :: 6.874 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 :: 127.960 NE2 :: 112.746 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 0.26 N 0.23 C 0.14 Y 0.1 F 0.1 L 0.09 K 0.02 C Shift Assignments>> CA :: 54.255 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 :: 9.404 HA :: 4.750 HB2 :: 2.647 HB3 :: 3.725 HD21 :: 7.362 HD22 :: 6.755 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 :: 115.183 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 I 0.22 C 0.17 K 0.02 L 0.02 D 0.01 HN Overlap>> 1.D17 1.D17 C Shift Assignments>> CA :: 59.967 CB :: 40.016 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 :: 8.729 HA :: 4.395 HB2 :: 2.834 HB3 :: 3.107 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 :: 120.439 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.18 C 0.14 Y 0.13 R 0.11 L 0.11 I 0.04 D 0.03 HN Overlap>> 1.F16 1.F16 C Shift Assignments>> CA :: 58.573 CB :: 41.835 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 :: 8.695 HA :: 4.210 HB2 :: 2.453 HB3 :: 2.794 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 :: 120.442 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>> I 0.35 C 0.34 E 0.25 K 0.04 C Shift Assignments>> CA :: 59.646 CB :: 28.583 CG :: 37.033 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 :: 8.229 HA :: 3.706 HB2 :: 1.963 HB3 :: 1.853 HG2 :: 2.391 HG3 :: 2.302 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 :: 118.619 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 0.54 F 0.16 C 0.14 Y 0.13 C Shift Assignments>> CA :: 62.695 CB :: 39.420 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 :: 7.619 HA :: 3.853 HB2 :: 2.960 HB3 :: 2.797 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 :: 121.666 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 0.19 E 0.18 Q 0.08 I 0.03 K 0.01 C Shift Assignments>> CA :: 60.342 CB :: 34.612 CG :: 32.124 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 :: 8.230 HA :: 3.194 HB2 :: 2.043 HB3 :: 1.173 HG2 :: 1.101(S) HG3 :: 1.121 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 :: 117.538 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 0.41 C 0.39 R 0.16 M 0.01 HN Overlap>> 1.V125 1.V125 C Shift Assignments>> CA :: 60.129 CB :: 32.486 CG :: 25.320 CD :: 29.634 CE :: 41.792 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 :: 8.509 HA :: 3.670 HB2 :: 1.735 HB3 :: 1.567 HG2 :: 1.321 HG3 :: 1.097 HD2 :: 1.550 HD3 :: 1.506 HE2 :: 2.777 HE3 :: 2.774 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 :: 119.619 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 0.52 A 0.4 I 0.03 C 0.02 C Shift Assignments>> CA :: 54.857 CB :: 18.053 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.048 HA :: 3.958 HB1 :: 1.525 HB2 :: 1.525 HB3 :: 1.525 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.770 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 0.25 G 0.14 R 0.05 A 0.01 HN Overlap>> 1.R78 1.R78 C Shift Assignments>> CA :: 55.576 CB :: 43.709 CG :: 26.524 CD1 :: 23.615 CD2 :: 25.019 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 :: 7.382 HA :: 3.276 HB2 :: 1.078 HB3 :: 1.064 HG :: 0.931 HD11 :: 0.120 HD12 :: 0.120 HD13 :: 0.120 HD21 :: 0.145 HD22 :: 0.145 HD23 :: 0.145 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 :: 117.082 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 0.67 L 0.13 C 0.09 R 0.07 F 0.01 C Shift Assignments>> CA :: 44.977 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.590 HA2 :: 3.519 HA3 :: 4.058 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 0.75 C 0.21 K 0.01 C Shift Assignments>> CA :: 63.163 CB :: 31.808 CG1 :: 22.710 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 :: 7.547 HA :: 3.599 HB :: 1.308 HG11 :: 0.695 HG12 :: 0.695 HG13 :: 0.695 HG21 :: 0.847 HG22 :: 0.847 HG23 :: 0.847 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 :: 122.646 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 0.79 L 0.08 C 0.07 R 0.02 C Shift Assignments>> CA :: 45.418 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.877 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 :: 116.376 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 0.55 F 0.16 C 0.14 Y 0.12 C Shift Assignments>> CA :: 62.796 CB :: 39.497 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 :: 8.621 HA :: 3.770 HB2 :: 3.144 HB3 :: 2.920 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 :: 121.985 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 0.6 A 0.3 I 0.05 C 0.03 C Shift Assignments>> CA :: 55.472 CB :: 17.947 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.803 HA :: 3.870 HB1 :: 1.354 HB2 :: 1.354 HB3 :: 1.354 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.468 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 :: 65.842 CB :: 67.641 CG2 :: 22.540 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 :: 7.606 HA :: 3.567 HB :: 3.822 HG21 :: 0.833 HG22 :: 0.833 HG23 :: 0.833 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 :: 116.463 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 0.31 G 0.29 C Shift Assignments>> CA :: 59.588 CB :: 29.685 CG :: 27.226 CD :: 44.440 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 :: 8.436 HA :: 3.816 HB2 :: 1.590 HB3 :: 1.578 HG2 :: 1.212 HG3 :: 1.212 HD2 :: 2.646 HD3 :: 3.046 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 :: 123.841 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.23 Q 0.23 E 0.09 R 0.08 I 0.03 M 0.01 C Shift Assignments>> CA :: 58.842 CB :: 28.091 CG :: 33.773 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 :: 7.742 HA :: 3.751 HB2 :: 1.810 HB3 :: 1.810 HG2 :: 1.843 HG3 :: 1.915 HE21 :: 6.901 HE22 :: 6.823 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 :: 116.872 NE2 :: 114.048 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 0.92 C 0.07 C Shift Assignments>> CA :: 65.197 CB :: 31.716 CG1 :: 20.995 CG2 :: 21.534 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 :: 6.807 HA :: 3.569 HB :: 1.629 HG11 :: 0.390 HG12 :: 0.390 HG13 :: 0.390 HG21 :: 0.662 HG22 :: 0.662 HG23 :: 0.662 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 :: 117.693 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 :: 8.852 HA2 :: 3.434 HA3 :: 3.574 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.400 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 Y 0.18 C 0.17 F 0.16 N 0.13 L 0.08 I 0.02 E 0.01 K 0.01 C Shift Assignments>> CA :: 55.576 CB :: 39.455 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.260 HA :: 4.750 HB2 :: 2.680 HB3 :: 2.595 HD21 :: 7.400 HD22 :: 6.794 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 :: 117.842 ND2 :: 113.462 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 0.67 C 0.32 C Shift Assignments>> CA :: 61.968 CB :: 33.297 CG1 :: 19.663 CG2 :: 21.060 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 :: 7.267 HA :: 4.440 HB :: 2.190 HG11 :: 0.906 HG12 :: 0.906 HG13 :: 0.906 HG21 :: 0.865 HG22 :: 0.865 HG23 :: 0.865 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 :: 112.885 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 :: 64.010 CB :: 69.460 CG2 :: 21.701 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 :: 7.462 HA :: 4.138 HB :: 3.934 HG21 :: 1.157 HG22 :: 1.157 HG23 :: 1.157 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 :: 118.401 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 0.65 C 0.33 C Shift Assignments>> CA :: 62.674 CB :: 33.434 CG :: 27.456 CD :: 51.538 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 :: 4.751 HB2 :: 1.865 HB3 :: 2.023 HG2 :: 1.918 HG3 :: 1.600 HD2 :: 3.676 HD3 :: 3.602 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 :: 62.014 CB :: 71.009 CG2 :: 21.580 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 :: 8.524 HA :: 5.195 HB :: 3.962 HG21 :: 1.143 HG22 :: 1.143 HG23 :: 1.143 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 :: 118.089 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 0.54 C 0.44 C Shift Assignments>> CA :: 60.971 CB :: 34.983 CG1 :: 20.395 CG2 :: 21.709 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 :: 9.742 HA :: 5.021 HB :: 1.600 HG11 :: 0.630 HG12 :: 0.630 HG13 :: 0.630 HG21 :: 0.789 HG22 :: 0.789 HG23 :: 0.789 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 :: 129.429 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 0.7 C 0.29 C Shift Assignments>> CA :: 61.061 CB :: 40.521 CG1 :: 27.963 CG2 :: 18.166 CD1 :: 14.860 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 :: 9.807 HA :: 5.010 HB :: 1.606 HG12 :: 1.143 HG13 :: 1.462 HG21 :: 0.752 HG22 :: 0.752 HG23 :: 0.752 HD11 :: 0.778 HD12 :: 0.778 HD13 :: 0.778 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 :: 128.862 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 0.6 C 0.38 C Shift Assignments>> CA :: 60.589 CB :: 38.264 CG1 :: 28.829 CG2 :: 15.519 CD1 :: 12.415 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 :: 8.356 HA :: 5.217 HB :: 2.480 HG12 :: 0.990 HG13 :: 0.990 HG21 :: 0.705 HG22 :: 0.705 HG23 :: 0.705 HD11 :: 0.691 HD12 :: 0.691 HD13 :: 0.691 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 :: 130.831 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 0.92 T 0.06 HN Overlap>> 1.D98 1.D98 C Shift Assignments>> CA :: 57.008 CB :: 66.111 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.251 HA :: 4.693 HB2 :: 3.710 HB3 :: 3.553 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 :: 122.698 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>> C 0.33 M 0.33 E 0.19 Q 0.11 K 0.02 C Shift Assignments>> CA :: 54.905 CB :: 31.906 CG :: 35.034 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 :: 8.481 HA :: 4.859 HB2 :: 1.904 HB3 :: 1.761 HG2 :: 2.010 HG3 :: 2.180 HE21 :: 6.728 HE22 :: 7.327 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 :: 118.697 NE2 :: 111.136 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.28 M 0.19 Q 0.1 K 0.07 C Shift Assignments>> CA :: 54.613 CB :: 30.707 CG :: 35.597 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 :: 8.512 HA :: 4.395 HB2 :: 1.527 HB3 :: 1.692 HG2 :: 1.928 HG3 :: 1.928 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 :: 126.401 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 0.68 C 0.22 L 0.03 A 0.02 P 0.02 C Shift Assignments>> CA :: 47.342 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.963 HA2 :: 3.520 HA3 :: 3.845 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.830 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 0.29 L 0.15 N 0.14 C 0.12 F 0.09 Y 0.08 K 0.07 R 0.01 C Shift Assignments>> CA :: 54.313 CB :: 40.632 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 :: 8.735 HA :: 4.500 HB2 :: 2.640 HB3 :: 2.626 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 :: 127.375 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 0.45 C 0.36 R 0.15 M 0.01 C Shift Assignments>> CA :: 54.568 CB :: 34.397 CG :: 25.047 CD :: 28.936 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 :: 7.779 HA :: 4.449 HB2 :: 1.570 HB3 :: 1.556 HG2 :: 1.344 HG3 :: 1.003 HD2 :: 1.310 HD3 :: 1.224 HE2 :: 2.739 HE3 :: 2.739 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 :: 119.248 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.64 C 0.35 HN Overlap>> 1.V50 1.V50 C Shift Assignments>> CA :: 61.095 CB :: 32.108 CG1 :: 21.493 CG2 :: 21.911 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 :: 8.562 HA :: 4.100 HB :: 0.757(S) HG11 :: 0.444 HG12 :: 0.444 HG13 :: 0.444 HG21 :: 0.586 HG22 :: 0.586 HG23 :: 0.586 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 :: 125.728 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 0.54 C 0.45 HN Overlap>> 1.V49 1.V49 C Shift Assignments>> CA :: 60.219 CB :: 33.883 CG1 :: 20.748 CG2 :: 20.609 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 :: 8.564 HA :: 4.579 HB :: 1.744 HG11 :: 0.624 HG12 :: 0.624 HG13 :: 0.624 HG21 :: 0.492 HG22 :: 0.492 HG23 :: 0.492 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 :: 125.745 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 0.72 C 0.27 HN Overlap>> 1.E61 1.E61 C Shift Assignments>> CA :: 61.538 CB :: 39.378 CG1 :: 26.819 CG2 :: 16.050 CD1 :: 12.351 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 :: 8.650 HA :: 4.773 HB :: 1.719 HG12 :: 0.958 HG13 :: 0.942 HG21 :: 0.541 HG22 :: 0.541 HG23 :: 0.541 HD11 :: 0.715 HD12 :: 0.715 HD13 :: 0.715 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 :: 123.328 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 0.38 R 0.3 K 0.19 G 0.11 C Shift Assignments>> CA :: 55.002 CB :: 32.670 CG :: 28.567 CD :: 43.628 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 :: 9.458 HA :: 5.078 HB2 :: 1.743 HB3 :: 1.631 HG2 :: 1.652 HG3 :: 1.417 HD2 :: 3.038 HD3 :: 3.050 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 :: 133.106 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 :: 62.297 CB :: 68.880 CG2 :: 21.158 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 :: 8.996 HA :: 5.000 HB :: 4.258 HG21 :: 1.017 HG22 :: 1.017 HG23 :: 1.017 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 :: 122.235 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 0.52 C 0.21 G 0.13 R 0.1 A 0.01 C Shift Assignments>> CA :: 53.482 CB :: 43.514 CG :: 27.439 CD1 :: 23.845 CD2 :: 25.568 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 :: 9.720 HA :: 5.322 HB2 :: 1.456 HB3 :: 1.671 HG :: 1.463 HD11 :: 0.767 HD12 :: 0.767 HD13 :: 0.767 HD21 :: 0.710 HD22 :: 0.710 HD23 :: 0.710 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 :: 127.728 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 S 0.1 C Shift Assignments>> CA :: 58.234 CB :: 68.001 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.547 HA :: 4.860 HB2 :: 3.877 HB3 :: 4.054 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 :: 116.062 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: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> CA :: 63.945 CB :: 68.730 CG2 :: 22.311 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 :: 8.327 HA :: 3.985 HB :: 4.202 HG21 :: 1.171 HG22 :: 1.171 HG23 :: 1.171 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 :: 111.277 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.21 C 0.16 K 0.11 L 0.08 I 0.07 D 0.05 R 0.01 C Shift Assignments>> CA :: 58.257 CB :: 40.662 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 :: 7.631 HA :: 4.555 HB2 :: 2.663 HB3 :: 3.081 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 :: 121.127 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 0.51 K 0.33 R 0.11 M 0.01 C Shift Assignments>> CA :: 56.086 CB :: 36.272 CG :: 24.302 CD :: 29.216 CE :: 41.589 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 :: 6.916 HA :: 4.119 HB2 :: 1.246 HB3 :: 1.340 HG2 :: 0.950 HG3 :: 0.795 HD2 :: 1.444 HD3 :: 1.296 HE2 :: 2.639 HE3 :: 2.642 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 :: 116.547 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 0.36 D 0.31 C 0.13 L 0.08 F 0.04 Y 0.03 K 0.01 C Shift Assignments>> CA :: 51.411 CB :: 40.294 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 :: 8.490 HA :: 5.870 HB2 :: 2.590 HB3 :: 2.792 HD21 :: 7.377 HD22 :: 6.432 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 :: 122.860 ND2 :: 111.649 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 0.71 C 0.28 C Shift Assignments>> CA :: 60.162 CB :: 72.694 CG2 :: 20.577 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 :: 9.424 HA :: 4.770 HB :: 4.327 HG21 :: 0.945 HG22 :: 0.945 HG23 :: 0.945 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.989 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 0.64 E 0.18 M 0.15 I 0.01 HN Overlap>> 1.I51 1.I51 C Shift Assignments>> CA :: 56.359 CB :: 33.371 CG :: 37.037 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 :: 8.664 HA :: 5.052 HB2 :: 1.964 HB3 :: 1.826 HG2 :: 1.817 HG3 :: 1.826 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 :: 123.313 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 0.54 I 0.38 G 0.06 C Shift Assignments>> CA :: 59.830 CB :: 42.479 CG1 :: 25.612 CG2 :: 19.425 CD1 :: 14.216 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 :: 8.362 HA :: 4.797 HB :: 1.794 HG12 :: 1.562 HG13 :: 1.563 HG21 :: 1.187 HG22 :: 1.187 HG23 :: 1.187 HD11 :: 0.857 HD12 :: 0.857 HD13 :: 0.857 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 :: 119.883 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 :: 56.148 CB :: 65.251 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.100 HA :: 5.186 HB2 :: 3.378 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 :: 116.118 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 0.21 F 0.16 Y 0.15 C 0.14 L 0.13 N 0.08 K 0.07 I 0.01 C Shift Assignments>> CA :: 55.648 CB :: 40.293 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 :: 8.077 HA :: 4.614 HB2 :: 2.694 HB3 :: 1.614(S) Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.258 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 0.16 K 0.11 C Shift Assignments>> CA :: 54.018 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 :: 8.846 HA :: 4.720 HB2 :: 1.798 HB3 :: 1.988 HG2 :: 2.277 HG3 :: 2.244 HE21 :: 7.535 HE22 :: 6.771 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 :: 118.259 NE2 :: 112.325 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.38 R 0.04 HN Overlap>> 1.I94 1.I94 C Shift Assignments>> CA :: 56.631 CB :: 40.799 CG :: 27.251 CD1 :: 26.199 CD2 :: 23.650 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 :: 9.207 HA :: 4.388 HB2 :: 1.562 HB3 :: 1.765 HG :: 1.742 HD11 :: 0.875 HD12 :: 0.875 HD13 :: 0.875 HD21 :: 0.727 HD22 :: 0.727 HD23 :: 0.727 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 :: 127.261 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 :: 45.786 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.513 HA2 :: 3.386 HA3 :: 4.176 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.739 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 0.34 E 0.27 M 0.25 Q 0.07 K 0.04 C Shift Assignments>> CA :: 54.750 CB :: 31.357 CG :: 35.681 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 :: 4.667 HB2 :: 1.930 HB3 :: 2.179 HG2 :: 2.223 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 :: 121.182 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 0.48 E 0.33 M 0.08 I 0.08 K 0.01 C Shift Assignments>> CA :: 57.008 CB :: 31.222 CG :: 37.760 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 :: 8.960 HA :: 4.946 HB2 :: 1.890 HB3 :: 1.890 HG2 :: 2.021 HG3 :: 2.022 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 :: 131.312 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 0.23 K 0.19 D 0.15 R 0.12 C 0.1 F 0.08 Y 0.06 N 0.02 C Shift Assignments>> CA :: 55.464 CB :: 42.070 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 :: 9.431 HA :: 5.130 HB2 :: 3.190 HB3 :: 3.230 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.141 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 0.24 L 0.23 K 0.15 C 0.1 R 0.07 F 0.06 N 0.05 Y 0.05 C Shift Assignments>> CA :: 54.276 CB :: 41.755 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 :: 8.498 HA :: 5.122 HB2 :: 2.560 HB3 :: 2.645 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 :: 120.586 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 0.64 M 0.22 E 0.11 C Shift Assignments>> CA :: 54.928 CB :: 33.827 CG :: 36.206 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 :: 8.697 HA :: 4.700 HB2 :: 1.716 HB3 :: 1.740 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 :: 126.606 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 :: 61.659 CB :: 69.439 CG2 :: 21.685 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 :: 8.997 HA :: 5.337 HB :: 3.940 HG21 :: 1.131 HG22 :: 1.131 HG23 :: 1.131 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 :: 126.545 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 0.68 C 0.31 C Shift Assignments>> CA :: 61.968 CB :: 71.116 CG2 :: 23.858 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 :: 8.867 HA :: 4.336 HB :: 4.252 HG1 :: 5.960 HG21 :: 0.898 HG22 :: 0.898 HG23 :: 0.898 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 :: 119.394 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 0.45 C 0.03 I 0.02 C Shift Assignments>> CA :: 54.767 CB :: 18.672 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.512 HA :: 3.817 HB1 :: 1.340 HB2 :: 1.340 HB3 :: 1.340 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.170 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 D 0.16 C 0.16 Y 0.06 F 0.05 L 0.02 E 0.01 C Shift Assignments>> CA :: 52.716 CB :: 38.636 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 :: 9.052 HA :: 4.480 HB2 :: 2.731 HB3 :: 2.002 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 111.021 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 0.22 Y 0.22 F 0.17 N 0.1 D 0.09 E 0.06 I 0.04 L 0.03 M 0.01 C Shift Assignments>> CA :: 56.220 CB :: 38.528 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 :: 7.956 HA :: 3.963 HB2 :: 2.616 HB3 :: 2.743 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 :: 115.710 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 0.38 C 0.33 K 0.24 G 0.02 HN Overlap>> 1.L23 1.L23 C Shift Assignments>> CA :: 55.759 CB :: 30.880 CD :: 42.563 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 :: 7.384 HA :: 4.118 HB2 :: 1.140 HB3 :: 0.496(S) HG2 :: 0.950 HG3 :: 0.730 HD2 :: 2.340(S) HD3 :: 0.230(A) HE :: 9.450(S) 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 :: 117.194 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 0.43 D 0.21 C 0.15 Y 0.07 F 0.06 L 0.04 C Shift Assignments>> CA :: 53.050 CB :: 39.019 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 :: 8.683 HA :: 5.140 HB2 :: 2.690 HB3 :: 2.673 HD21 :: 7.524 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 :: 122.623 ND2 :: 114.058 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.C80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 R 0.13 M 0.13 K 0.12 W 0.12 E 0.11 H 0.1 Q 0.06 V 0.03 I 0.01 C Shift Assignments>> CA :: 57.417 CB :: 31.652 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.180 HA :: 5.159 HB2 :: 2.733 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 :: 121.440 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 0.44 C 0.35 R 0.16 M 0.02 G 0.01 C Shift Assignments>> CA :: 54.680 CB :: 33.438 CG :: 24.080 CD :: 28.315 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 :: 9.042 HA :: 4.830 HB2 :: 1.773 HB3 :: 1.518 HG2 :: 1.409 HG3 :: 1.323 HD2 :: 1.530 HD3 :: 1.506 HE2 :: 2.872 HE3 :: 2.813 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 :: 123.971 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>> T 0.66 S 0.33 C Shift Assignments>> CA :: 56.721 CB :: 67.644 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.041 HA :: 5.703 HB2 :: 2.035(S) HB3 :: 3.104 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 :: 125.011 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 0.56 C 0.42 C Shift Assignments>> CA :: 61.692 CB :: 35.520 CG1 :: 20.283 CG2 :: 21.207 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 :: 8.208 HA :: 4.070 HB :: 1.776 HG11 :: 0.703 HG12 :: 0.703 HG13 :: 0.703 HG21 :: 0.725 HG22 :: 0.725 HG23 :: 0.725 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.000 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 0.61 V 0.38 C Shift Assignments>> CA :: 59.880 CB :: 32.250 CG1 :: 18.845 CG2 :: 21.773 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 :: 9.758 HA :: 5.183 HB :: 0.940 HG11 :: -0.470(S) HG12 :: -0.470(S) HG13 :: -0.470(S) HG21 :: 0.381 HG22 :: 0.381 HG23 :: 0.381 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 :: 131.462 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 0.93 T 0.06 C Shift Assignments>> CA :: 56.681 CB :: 66.086 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.142 HA :: 4.669 HB2 :: 3.620 HB3 :: 3.606 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 :: 121.284 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 0.54 C 0.22 G 0.14 R 0.08 C Shift Assignments>> CA :: 54.097 CB :: 43.678 CG :: 27.310 CD1 :: 25.102 CD2 :: 25.083 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 :: 8.774 HA :: 5.001 HB2 :: 1.340 HB3 :: 1.667 HG :: 1.440 HD11 :: 0.742 HD12 :: 0.742 HD13 :: 0.742 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 :: 123.490 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.2 N 0.13 C 0.11 K 0.09 F 0.04 R 0.04 Y 0.03 C Shift Assignments>> CA :: 52.569 CB :: 41.605 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 :: 9.008 HA :: 4.730 HB2 :: 2.328 HB3 :: 2.593 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 :: 127.408 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 0.56 C 0.26 P 0.06 A 0.04 L 0.02 N 0.01 C Shift Assignments>> CA :: 47.671 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.777 HA2 :: 3.516 HA3 :: 3.957 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.591 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 0.3 L 0.18 N 0.12 C 0.11 K 0.1 F 0.07 Y 0.06 R 0.02 C Shift Assignments>> CA :: 53.868 CB :: 41.038 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 :: 8.669 HA :: 4.710 HB2 :: 2.753 HB3 :: 2.743 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 :: 126.970 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.37 R 0.17 M 0.02 C Shift Assignments>> CA :: 55.345 CB :: 34.251 CG :: 25.087 CD :: 29.306 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 :: 7.902 HA :: 4.890 HB2 :: 1.910 HB3 :: 1.556 HG2 :: 1.380 HG3 :: 1.186 HD2 :: 1.499 HD3 :: 1.493 HE2 :: 2.855 HE3 :: 2.859 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 :: 119.769 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 G 0.23 C 0.18 R 0.01 HN Overlap>> 1.K100 1.K100 C Shift Assignments>> CA :: 53.715 CB :: 44.093 CG :: 26.624 CD1 :: 24.461 CD2 :: 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 :: 8.480 HA :: 4.800 HB2 :: 0.998 HB3 :: 0.570 HG :: 0.829 HD11 :: 0.299 HD12 :: 0.299 HD13 :: 0.299 HD21 :: 0.179 HD22 :: 0.179 HD23 :: 0.179 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 :: 123.584 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 0.77 C 0.22 C Shift Assignments>> CA :: 62.879 CB :: 33.546 CG1 :: 20.643 CG2 :: 21.408 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 :: 9.618 HA :: 4.516 HB :: 1.977 HG11 :: 0.783 HG12 :: 0.783 HG13 :: 0.783 HG21 :: 0.882 HG22 :: 0.882 HG23 :: 0.882 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 :: 131.567 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 0.46 C 0.27 E 0.05 Y 0.05 M 0.05 D 0.04 F 0.03 K 0.01 C Shift Assignments>> CA :: 52.554 CB :: 36.906 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 :: 9.123 HA :: 5.402 HB2 :: 2.718 HB3 :: 3.394 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 :: 131.773 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 :: 60.589 CB :: 40.352 CG1 :: 28.198 CG2 :: 17.696 CD1 :: 13.445 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 :: 9.259 HA :: 4.470 HB :: 1.641 HG12 :: 1.427 HG13 :: 0.926 HG21 :: 0.820 HG22 :: 0.820 HG23 :: 0.820 HD11 :: 0.697 HD12 :: 0.697 HD13 :: 0.697 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 :: 127.274 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 0.44 C 0.36 Q 0.12 E 0.04 K 0.01 HN Overlap>> 1.D121 1.D121 C Shift Assignments>> CA :: 54.589 CB :: 32.714 CG :: 33.555 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 :: 8.514 HA :: 4.939 HB2 :: 1.690 HB3 :: 1.772 HG2 :: 2.025 HG3 :: 2.025 HE21 :: 6.915 HE22 :: 6.247 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 :: 126.890 NE2 :: 113.501 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.31 R 0.29 M 0.01 G 0.01 C Shift Assignments>> CA :: 55.676 CB :: 35.231 CG :: 25.858 CD :: 29.469 CE :: 42.150 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 :: 8.698 HA :: 5.530 HB2 :: 1.880 HB3 :: 1.852 HG2 :: 1.310 HG3 :: 1.390 HD2 :: 1.555 HD3 :: 1.503 HE2 :: 2.724 HE3 :: 2.724 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 :: 121.874 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.W97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.18 M 0.16 Q 0.14 W 0.08 R 0.07 H 0.06 E 0.05 V 0.04 C Shift Assignments>> CA :: 57.441 CB :: 33.019 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 :: 8.341 HA :: 4.820 HB2 :: 3.042 HB3 :: 3.684 HE1 :: 10.152 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 :: 128.604 NE1 :: 129.881 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 L 0.19 K 0.16 C 0.11 F 0.11 Y 0.09 N 0.04 R 0.04 HN Overlap>> 1.S43 1.S43 C Shift Assignments>> CA :: 55.357 CB :: 41.269 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 :: 9.202 HA :: 4.150 HB2 :: 2.222 HB3 :: 2.646 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 :: 122.740 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 R 0.01 C Shift Assignments>> CA :: 46.028 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.373 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 :: 104.566 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K100 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.41 C 0.36 R 0.16 M 0.02 G 0.01 HN Overlap>> 1.L91 1.L91 C Shift Assignments>> CA :: 54.734 CB :: 34.474 CG :: 24.654 CD :: 29.360 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 :: 8.394 HA :: 4.244 HB2 :: 0.085(S) HB3 :: 0.953 HG2 :: 1.161 HG3 :: 0.814 HD2 :: 1.540 HD3 :: 1.540 HE2 :: 2.757 HE3 :: 2.673 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 :: 123.532 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 0.72 M 0.17 E 0.1 C Shift Assignments>> CA :: 55.318 CB :: 34.164 CG :: 36.404 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 :: 8.098 HA :: 5.633 HB2 :: 1.773 HB3 :: 1.768 HG2 :: 1.970 HG3 :: 1.964 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 :: 119.223 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 0.71 C 0.26 A 0.01 C Shift Assignments>> CA :: 59.646 CB :: 72.261 CG2 :: 20.233 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 :: 5.169 HB :: 4.384 HG21 :: 1.056 HG22 :: 1.056 HG23 :: 1.056 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 :: 118.204 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 0.33 L 0.23 C 0.12 R 0.12 D 0.11 K 0.01 N 0.01 F 0.01 Y 0.01 C Shift Assignments>> CA :: 51.958 CB :: 43.742 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 :: 7.988 HA :: 5.512 HB2 :: 2.300 HB3 :: 2.553 HD21 :: 7.779 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 :: 120.680 ND2 :: 116.438 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.17 N 0.17 C 0.11 K 0.07 F 0.04 Y 0.03 R 0.02 C Shift Assignments>> CA :: 52.355 CB :: 41.342 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.301 HA :: 5.830 HB2 :: 3.054 HB3 :: 2.804 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 :: 119.919 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 0.66 C 0.32 HN Overlap>> 1.Q14 1.Q14 C Shift Assignments>> CA :: 61.733 CB :: 34.328 CG1 :: 21.921 CG2 :: 21.594 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 :: 9.334 HA :: 4.757 HB :: 1.964 HG11 :: 0.832 HG12 :: 0.832 HG13 :: 0.832 HG21 :: 0.986 HG22 :: 0.986 HG23 :: 0.986 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 127.934 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R106 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.46 C 0.37 R 0.14 G 0.01 C Shift Assignments>> CA :: 54.659 CB :: 32.780 CG :: 29.534 CD :: 42.037 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 :: 9.220 HA :: 5.301 HB2 :: 1.408 HB3 :: 1.358 HG2 :: 1.166 HG3 :: 1.662 HD2 :: 1.539(S) HD3 :: 2.447 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 :: 127.827 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>> (HD2 > HG3 : 0.9983) FLAG polypeptide(L) 1.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.89 M 0.06 E 0.03 C Shift Assignments>> CA :: 54.168 CB :: 35.031 CG :: 36.773 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 :: 8.902 HA :: 4.978 HB2 :: 1.910 HB3 :: 1.804 HG2 :: 2.099 HG3 :: 2.094 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 :: 121.655 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 0.77 I 0.19 A 0.02 C Shift Assignments>> CA :: 57.995 CB :: 35.435 CG1 :: 25.512 CG2 :: 16.884 CD1 :: 10.854 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 :: 9.022 HA :: 4.818 HB :: 1.639 HG12 :: 0.422 HG13 :: 0.530 HG21 :: 0.624 HG22 :: 0.624 HG23 :: 0.624 HD11 :: 0.064 HD12 :: 0.064 HD13 :: 0.064 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 :: 124.524 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 0.42 C 0.39 R 0.14 M 0.01 G 0.01 C Shift Assignments>> CA :: 54.999 CB :: 34.968 CG :: 24.605 CD :: 29.042 CE :: 42.084 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 :: 9.107 HA :: 4.502 HB2 :: 1.470 HB3 :: 1.609 HG2 :: 1.190 HG3 :: 1.183 HD2 :: 1.522 HD3 :: 1.525 HE2 :: 2.792 HE3 :: 2.792 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 :: 129.183 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: Consistent PRTL>> D 0.22 C 0.16 Y 0.15 F 0.15 N 0.13 L 0.1 K 0.02 I 0.01 C Shift Assignments>> CA :: 55.354 CB :: 39.804 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 :: 9.472 HA :: 4.195 HB2 :: 2.868 HB3 :: 2.530 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 :: 128.211 Ave N Shift Values>> N :: 120.73(4.2) 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 :: 45.649 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.296 HA2 :: 3.565 HA3 :: 4.126 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.525 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 0.35 C 0.34 R 0.26 G 0.01 M 0.01 C Shift Assignments>> CA :: 55.072 CB :: 34.519 CG :: 25.651 CD :: 29.212 CE :: 42.419 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 :: 7.916 HA :: 5.017 HB2 :: 1.830 HB3 :: 2.055 HG2 :: 1.512 HG3 :: 1.512 HD2 :: 1.636 HD3 :: 1.627 HE2 :: 2.933 HE3 :: 2.934 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 :: 121.975 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 0.27 C 0.26 Q 0.23 K 0.14 E 0.06 R 0.02 C Shift Assignments>> CA :: 54.467 CB :: 33.357 CG :: 30.737 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 :: 8.154 HA :: 4.874 HB3 :: 1.042 HG2 :: 1.692 HG3 :: 1.698 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 :: 122.678 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 0.57 C 0.34 M 0.07 C Shift Assignments>> CA :: 61.154 CB :: 33.590 CG1 :: 21.030 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 :: 9.198 HA :: 4.449 HB :: 1.718 HG11 :: 0.648 HG12 :: 0.648 HG13 :: 0.648 HG21 :: 0.504 HG22 :: 0.504 HG23 :: 0.504 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 :: 129.341 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 0.69 E 0.15 M 0.14 C Shift Assignments>> CA :: 53.176 CB :: 37.800 CG :: 32.073 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 :: 9.740 HA :: 5.693 HB2 :: 1.449 HB3 :: 2.162 HG2 :: 2.010 HG3 :: 1.993 HE1 :: 1.980 HE2 :: 1.980 HE3 :: 1.980 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 130.821 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> CA :: 62.514 CB :: 69.481 CG2 :: 21.566 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 :: 9.343 HA :: 4.991 HB :: 3.842 HG21 :: 1.028 HG22 :: 1.028 HG23 :: 1.028 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 :: 125.612 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 0.28 L 0.26 K 0.26 R 0.18 C Shift Assignments>> CA :: 56.084 CB :: 41.716 CG :: 28.017 CD1 :: 26.981 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 :: 9.853 HA :: 5.210 HB2 :: 0.762 HB3 :: 0.960 HG :: 1.154 HD11 :: 0.529 HD12 :: 0.529 HD13 :: 0.529 HD21 :: 0.306 HD22 :: 0.306 HD23 :: 0.306 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 :: 133.290 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 62.487 CB :: 71.111 CG2 :: 21.703 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 :: 8.795 HA :: 5.396 HB :: 3.935 HG1 :: 6.130 HG21 :: 1.111 HG22 :: 1.111 HG23 :: 1.111 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.257 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.F119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 K 0.19 Y 0.16 C 0.14 L 0.12 D 0.06 R 0.05 I 0.04 C Shift Assignments>> CA :: 57.803 CB :: 41.214 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 :: 9.720 HA :: 5.107 HB2 :: 3.109 HB3 :: 2.784 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 132.335 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 :: 9.100 HA2 :: 3.331 HA3 :: 3.576 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 119.980 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.16 N 0.14 C 0.11 K 0.08 F 0.08 Y 0.07 R 0.01 HN Overlap>> 1.Q95 1.Q95 C Shift Assignments>> CA :: 53.914 CB :: 40.846 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 :: 8.609 HA :: 4.531 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 :: 126.845 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 0.83 C 0.15 C Shift Assignments>> CA :: 63.738 CB :: 32.279 CG1 :: 21.725 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 :: 8.459 HA :: 3.997 HB :: 2.400 HG11 :: 0.867 HG12 :: 0.867 HG13 :: 0.867 HG21 :: 0.968 HG22 :: 0.968 HG23 :: 0.968 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 :: 124.232 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 0.48 V 0.4 M 0.08 I 0.01 C Shift Assignments>> CA :: 60.471 CB :: 35.098 CG1 :: 21.463 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 :: 8.343 HA :: 5.309 HB :: 1.761 HG11 :: 0.719 HG12 :: 0.719 HG13 :: 0.719 HG21 :: 0.828 HG22 :: 0.828 HG23 :: 0.828 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 :: 128.068 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 0.39 L 0.26 C 0.21 M 0.08 K 0.02 C Shift Assignments>> CA :: 50.016 CB :: 22.627 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.681 HA :: 5.180 HB1 :: 1.342 HB2 :: 1.342 HB3 :: 1.342 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.261 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 0.5 V 0.39 I 0.04 M 0.04 HN Overlap>> 1.K21 1.K21 C Shift Assignments>> CA :: 61.233 CB :: 35.735 CG1 :: 21.896 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 :: 8.543 HA :: 5.051 HB :: 1.740 HG11 :: 0.626 HG12 :: 0.626 HG13 :: 0.626 HG21 :: 0.774 HG22 :: 0.774 HG23 :: 0.774 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 :: 119.600 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 0.5 K 0.44 R 0.03 G 0.01 C Shift Assignments>> CA :: 54.025 CB :: 35.197 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 :: 9.540 HA :: 4.732 HB2 :: 1.301 HB3 :: 1.636 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 :: 129.326 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) FLAG polypeptide(L) 1.H127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 Q 0.2 M 0.2 K 0.16 E 0.07 H 0.03 W 0.03 R 0.03 V 0.01 Y 0.01 C Shift Assignments>> CA :: 55.621 CB :: 34.123 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 :: 5.251 HB2 :: 2.763 HB3 :: 2.870 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 :: 122.442 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>> R 0.26 L 0.24 K 0.13 C 0.11 F 0.07 D 0.07 Y 0.05 G 0.02 C Shift Assignments>> CA :: 56.435 CB :: 42.933 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 :: 9.442 HA :: 5.412 HB2 :: 2.753 HB3 :: 3.014 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 :: 121.012 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 0.72 M 0.18 E 0.09 C Shift Assignments>> CA :: 53.857 CB :: 33.801 CG :: 36.750 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 :: 9.155 HA :: 5.380 HB2 :: 1.980 HB3 :: 2.082 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 :: 120.682 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 0.35 C 0.35 R 0.24 M 0.02 G 0.01 C Shift Assignments>> CA :: 57.570 CB :: 32.726 CG :: 25.537 CD :: 29.368 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 :: 9.201 HA :: 4.027 HB2 :: 1.366 HB3 :: 1.389 HG2 :: 0.324(S) HG3 :: 0.757 HD2 :: 1.111 HD3 :: 1.240 HE2 :: 2.424 HE3 :: 2.641 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 :: 125.761 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 0.58 M 0.24 L 0.09 C 0.06 C Shift Assignments>> CA :: 53.164 CB :: 20.780 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.466 HA :: 4.041 HB1 :: 1.117 HB2 :: 1.117 HB3 :: 1.117 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 134.009 Ave N Shift Values>> N :: 123.23(3.7) FLAG 2.EIC1 Overall Status: Residue type EIC not supported. ########################################################################### Overall Results: #Consistent: 122 #Clerical: 0 #Suspicious: 8 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 130 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 129 #Suspicious: 2 C Shift Results: #Consistent: 388 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 849 #Duplicate: 0 #Unknown: 0 #Suspicious: 13 #Anomalous: 1 N Shift Results: #Consistent: 141 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M20 HG2 = 1.101(S), Expected = 2.44, Std = 0.3600, ChiSquare = 1.9966e-04 1.V49 HB = 0.757(S), Expected = 1.99, Std = 0.3300, ChiSquare = 1.8670e-04 1.F64 HB3 = 1.614(S), Expected = 2.97, Std = 0.3800, ChiSquare = 3.5914e-04 1.R78 HB3 = 0.496(S), Expected = 1.78, Std = 0.2800, ChiSquare = 4.5244e-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 = 2.035(S), Expected = 3.88, Std = 0.2900, ChiSquare = 1.9905e-10 1.V84 HG11 = -0.470(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.2231e-06 1.V84 HG12 = -0.470(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.2231e-06 1.V84 HG13 = -0.470(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.2231e-06 1.K100 HB2 = 0.085(S), Expected = 1.79, Std = 0.2500, ChiSquare = 9.1041e-12 1.R106 HD2 = 1.539(S), Expected = 3.13, Std = 0.2300, ChiSquare = 4.6004e-12 1.R106 SRO Rule Break>> HD2 > HG3 : 0.998289867464728 1.K130 HG2 = 0.324(S), Expected = 1.38, Std = 0.2700, ChiSquare = 9.1872e-05