Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.628 CB :: 63.121 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.140 HB2 :: 3.952 HB3 :: 4.009 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) FLAG polypeptide(L) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.28 E 0.2 M 0.13 R 0.04 I 0.01 C Shift Assignments>> CA :: 56.301 CB :: 29.653 CG :: 34.111 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 :: 8.613 HA :: 4.394 HB2 :: 1.972 HB3 :: 2.181 HG2 :: 2.401 HG3 :: 2.430 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 :: 122.141 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L3 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.67 G 0.25 R 0.07 C Shift Assignments>> CA :: 55.960 CB :: 44.039 CG :: 27.242 CD1 :: 24.396 CD2 :: 24.396 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 :: 11.070(S) HA :: 4.225 HB2 :: 1.448 HB3 :: 1.930 HG :: 0.980 HD11 :: 0.868 HD12 :: 0.868 HD13 :: 0.868 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 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 :: 127.335 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.59 M 0.37 L 0.01 C Shift Assignments>> CA :: 54.049 CB :: 19.163 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.527 HA :: 3.817 HB1 :: 1.373 HB2 :: 1.373 HB3 :: 1.373 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.897 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 R 0.04 C Shift Assignments>> CA :: 45.197 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.807 HA2 :: 3.583 HA3 :: 4.132 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.116 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 60.521 CB :: 72.128 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 :: 7.807 HA :: 4.953 HB :: 4.426 HG21 :: 1.186 HG22 :: 1.186 HG23 :: 1.186 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 :: 112.214 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.97 G 0.01 A 0.01 C Shift Assignments>> CA :: 58.169 CB :: 41.227 CD1 :: 14.596 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 :: 7.724 HA :: 5.599 HB :: 1.858 HG12 :: 1.306 HG13 :: 1.559 HG21 :: 1.036 HG22 :: 1.036 HG23 :: 1.036 HD11 :: 0.947 HD12 :: 0.947 HD13 :: 0.947 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 :: 109.997 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 G 0.31 A 0.03 C Shift Assignments>> CA :: 59.091 CB :: 43.108 CG1 :: 25.343 CG2 :: 17.892 CD1 :: 14.084 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 :: 9.019 HA :: 4.824 HB :: 1.992 HG12 :: 0.818 HG13 :: 1.264 HG21 :: 0.846 HG22 :: 0.846 HG23 :: 0.846 HD11 :: 0.744 HD12 :: 0.744 HD13 :: 0.744 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 :: 116.543 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.22 Y 0.21 D 0.21 L 0.14 N 0.08 K 0.07 I 0.03 C Shift Assignments>> CA :: 56.152 CB :: 40.146 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 :: 8.761 HA :: 4.603 HB2 :: 2.661 HB3 :: 2.768 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 :: 121.602 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.58 A 0.15 G 0.13 N 0.07 D 0.02 C Shift Assignments>> CA :: 48.565 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.359 HA2 :: 3.478 HA3 :: 3.679 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.958 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.37 I 0.01 HN Overlap>> 1.I59 1.I59 C Shift Assignments>> CA :: 53.788 CB :: 18.314 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.286 HA :: 4.157 HB1 :: 1.407 HB2 :: 1.407 HB3 :: 1.407 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.543 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.391 CB :: 64.126 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.774 HA :: 4.483 HB2 :: 4.050 HB3 :: 4.086 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 :: 111.797 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 C Shift Assignments>> CA :: 56.826 CB :: 40.794 CG :: 26.818 CD1 :: 23.869 CD2 :: 23.869 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.379 HA :: 4.003 HB2 :: 1.048 HB3 :: 2.211 HG :: 0.955 HD11 :: 0.841 HD12 :: 0.841 HD13 :: 0.841 HD21 :: 0.841 HD22 :: 0.841 HD23 :: 0.841 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 :: 121.791 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 59.237 CB :: 74.153 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 :: 6.819 HA :: 4.900 HB :: 4.794 HG21 :: 1.233 HG22 :: 1.233 HG23 :: 1.233 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 :: 117.237 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.F15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.49 W 0.49 F 0.01 C Shift Assignments>> CA :: 59.442 CB :: 37.098 CD1 :: 127.163 CD2 :: 127.163 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 :: 9.276 HA :: 4.375 HB2 :: 3.176 HB3 :: 3.353 HD1 :: 7.311 HD2 :: 7.311 HE1 :: 7.456 HE2 :: 7.456 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 :: 120.736 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.47 E 0.36 K 0.09 Q 0.03 C Shift Assignments>> CA :: 60.329 CB :: 28.617 CG :: 36.179 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 :: 8.263 HA :: 4.235 HB2 :: 2.043 HB3 :: 2.155 HG2 :: 2.419 HG3 :: 2.419 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 :: 119.573 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.384 CB :: 32.349 CG1 :: 21.823 CG2 :: 22.910 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 :: 7.503 HA :: 3.654 HB :: 2.261 HG11 :: 0.994 HG12 :: 0.994 HG13 :: 0.994 HG21 :: 1.224 HG22 :: 1.224 HG23 :: 1.224 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 :: 120.679 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 A 0.12 V 0.04 C Shift Assignments>> CA :: 57.745 CB :: 40.149 CG :: 26.435 CD1 :: 21.660 CD2 :: 21.660 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 :: 7.448 HA :: 3.956 HB2 :: 1.827 HB3 :: 1.139 HG :: 0.789 HD11 :: 0.626 HD12 :: 0.626 HD13 :: 0.626 HD21 :: 0.626 HD22 :: 0.626 HD23 :: 0.626 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 :: 118.206 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 Y 0.29 I 0.09 L 0.09 D 0.09 K 0.06 N 0.01 C Shift Assignments>> CA :: 57.773 CB :: 40.042 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 :: 8.661 HA :: 4.513 HB2 :: 2.843 HB3 :: 2.574 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 :: 120.905 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.56 R 0.39 G 0.02 M 0.01 C Shift Assignments>> CA :: 59.726 CB :: 31.898 CG :: 25.702 CD :: 29.318 CE :: 42.337 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 :: 7.582 HA :: 4.134 HB2 :: 2.165 HB3 :: 1.871 HG2 :: 1.710 HG3 :: 1.446 HD2 :: 1.648 HD3 :: 1.704 HE2 :: 2.963 HE3 :: 2.963 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 :: 122.652 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.230 CB :: 30.927 CG1 :: 23.131 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 :: 7.720 HA :: 3.622 HB :: 2.421 HG11 :: 1.002 HG12 :: 1.002 HG13 :: 1.002 HG21 :: 1.015 HG22 :: 1.015 HG23 :: 1.015 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.893 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 R 0.21 F 0.17 L 0.16 Y 0.12 D 0.04 I 0.03 C Shift Assignments>> CA :: 58.247 CB :: 42.255 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 :: 8.227 HA :: 3.971 HB2 :: 1.263 HB3 :: 2.131 HG :: 1.252 HD11 :: 0.726 HD12 :: 0.726 HD13 :: 0.726 HD21 :: 0.726 HD22 :: 0.726 HD23 :: 0.726 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 :: 118.491 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.04 A 0.01 C Shift Assignments>> CA :: 46.979 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.203 HA2 :: 3.866 HA3 :: 3.923 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.126 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.29 E 0.28 I 0.05 R 0.04 M 0.02 C Shift Assignments>> CA :: 57.418 CB :: 28.382 CG :: 34.854 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 :: 7.806 HA :: 4.303 HB2 :: 2.077 HB3 :: 2.313 HG2 :: 2.932 HG3 :: 2.349 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 :: 121.756 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 G 0.27 R 0.16 A 0.01 C Shift Assignments>> CA :: 55.818 CB :: 44.091 CG :: 27.139 CD1 :: 23.664 CD2 :: 25.996 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 :: 7.164 HA :: 4.227 HB2 :: 1.289 HB3 :: 1.727 HG :: 1.587 HD11 :: 0.773 HD12 :: 0.773 HD13 :: 0.773 HD21 :: 0.808 HD22 :: 0.808 HD23 :: 0.808 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 :: 119.406 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.15 R 0.09 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.910 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.425 HA2 :: 3.860 HA3 :: 4.056 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.029 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 R 0.41 M 0.04 G 0.01 HN Overlap>> 1.V101 1.V101 C Shift Assignments>> CA :: 56.409 CB :: 30.842 CG :: 24.797 CD :: 29.194 CE :: 42.230 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 :: 8.628 HA :: 4.327 HB2 :: 1.692 HB3 :: 1.874 HG2 :: 1.351 HG3 :: 1.436 HD2 :: 1.669 HD3 :: 1.669 HE2 :: 2.975 HE3 :: 2.975 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 :: 122.646 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 61.064 CB :: 33.742 CG1 :: 21.662 CG2 :: 21.662 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 :: 7.593 HA :: 4.443 HB :: 2.039 HG11 :: 1.005 HG12 :: 1.005 HG13 :: 1.005 HG21 :: 1.005 HG22 :: 1.005 HG23 :: 1.005 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 :: 122.844 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.005 CB :: 63.834 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.629 HA :: 4.270 HB2 :: 4.013 HB3 :: 4.013 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 :: 118.430 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 P 0.19 K 0.19 Q 0.05 M 0.03 C Shift Assignments>> CA :: 52.748 CB :: 31.483 CG :: 26.842 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 :: 6.633 HA :: 5.452 HB2 :: 1.470 HB3 :: 1.820 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 :: 119.149 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.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.4 R 0.27 K 0.18 G 0.07 A 0.06 HN Overlap>> 1.A69 1.A69 C Shift Assignments>> CA :: 54.770 CB :: 35.995 CG :: 23.499 CD :: 31.548 CE :: 42.395 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 :: 9.280 HA :: 4.921 HB2 :: 1.716 HB3 :: 2.210 HG2 :: 1.357 HG3 :: 1.357 HD2 :: 1.648 HD3 :: 1.725 HE2 :: 3.192 HE3 :: 3.192 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.380 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 A 0.08 G 0.04 C Shift Assignments>> CA :: 58.166 CB :: 41.322 CG1 :: 28.360 CG2 :: 13.700 CD1 :: 15.407 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 :: 8.622 HA :: 5.234 HB :: 1.326 HG12 :: 0.273 HG13 :: 0.947 HG21 :: -0.087 HG22 :: -0.087 HG23 :: -0.087 HD11 :: 0.247 HD12 :: 0.247 HD13 :: 0.247 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 :: 116.407 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A33 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.83 L 0.09 K 0.02 R 0.02 C Shift Assignments>> CA :: 49.984 CB :: 25.352(S) Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.989 HA :: 4.686 HB1 :: 1.252 HB2 :: 1.252 HB3 :: 1.252 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.139 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.75 M 0.16 I 0.04 K 0.03 C Shift Assignments>> CA :: 60.345 CB :: 35.298 CG1 :: 21.761 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 :: 8.720 HA :: 4.969 HB :: 1.859 HG11 :: 0.759 HG12 :: 0.759 HG13 :: 0.759 HG21 :: 1.102 HG22 :: 1.102 HG23 :: 1.102 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 :: 122.257 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.85 L 0.09 R 0.03 C Shift Assignments>> CA :: 45.418 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.017 HA2 :: 5.960(S) HA3 :: 3.434 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.387 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.R142 1.N139 1.R142 1.N139 C Shift Assignments>> CA :: 59.599 CB :: 39.958 CG1 :: 26.727 CG2 :: 17.608 CD1 :: 14.776 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 :: 8.490 HA :: 5.357 HB :: 2.095 HG13 :: 1.715 HG21 :: 1.080 HG22 :: 1.080 HG23 :: 1.080 HD11 :: 1.132 HD12 :: 1.132 HD13 :: 1.132 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 :: 121.781 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.25 K 0.13 N 0.1 R 0.07 F 0.06 Y 0.04 C Shift Assignments>> CA :: 53.239 CB :: 41.763 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 :: 9.373 HA :: 4.525 HB2 :: 2.948 HB3 :: 2.647 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 :: 126.264 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 M 0.17 E 0.16 Y 0.08 K 0.06 F 0.03 Q 0.02 D 0.02 HN Overlap>> 1.K159 1.K159 C Shift Assignments>> CA :: 53.143 CB :: 36.136 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 :: 8.755 HA :: 4.434 HB2 :: 3.045 HB3 :: 3.045 HD21 :: 6.863 HD22 :: 7.576 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 :: 126.000 ND2 :: 111.70 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 K 0.32 Q 0.14 P 0.07 M 0.03 C Shift Assignments>> CA :: 53.076 CB :: 26.444 CG :: 32.248 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 :: 8.463 HA :: 4.978 HB2 :: 2.485 HB3 :: 2.485 HG2 :: 2.262 HG3 :: 2.262 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 :: 125.658 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.76 T 0.23 C Shift Assignments>> CA :: 60.426 CB :: 65.987 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.905 HA :: 4.006 HB2 :: 4.093 HB3 :: 4.359 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 :: 114.811 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.12 R 0.05 C Shift Assignments>> CA :: 45.148 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.483 HA2 :: 3.491 HA3 :: 4.490 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.629 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 L 0.21 R 0.16 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.596 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.475 HA2 :: 4.053 HA3 :: 4.530 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.992 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 63.293 CB :: 70.191 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 :: 8.695 HA :: 4.165 HB :: 4.002 HG21 :: 1.130 HG22 :: 1.130 HG23 :: 1.130 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 :: 117.864 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.W44 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.98 G 0.01 C Shift Assignments>> CA :: 52.606 CB :: 32.993 CD1 :: 120.746 CZ2 :: 110.809(A) CZ3 :: 118.086 CH2 :: 121.236 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 :: 8.158 HA :: 5.941 HB2 :: 3.290 HB3 :: 3.232 HD1 :: 7.033 HE1 :: 8.762 HE3 :: 6.935 HZ2 :: 7.022 HZ3 :: 6.536 HH2 :: 6.879 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 :: 126.580 NE1 :: 125.202 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.T45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 60.227 CB :: 71.414 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 :: 9.538 HA :: 5.687 HB :: 4.293 HG21 :: 1.417 HG22 :: 1.417 HG23 :: 1.417 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 :: 115.758 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.42 L 0.03 V 0.01 C Shift Assignments>> CA :: 54.550 CB :: 19.843 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.260 HA :: 3.053 HB1 :: 1.200 HB2 :: 1.200 HB3 :: 1.200 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.991 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.17 F 0.16 Y 0.15 N 0.1 K 0.1 I 0.01 R 0.01 HN Overlap>> 1.R126 1.R126 C Shift Assignments>> CA :: 55.420 CB :: 40.493 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 :: 7.922 HA :: 4.641 HB2 :: 1.720 HB3 :: 1.720 HG :: 1.295 HD11 :: 0.667 HD12 :: 0.667 HD13 :: 0.667 HD21 :: 0.667 HD22 :: 0.667 HD23 :: 0.667 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 :: 121.139 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.31 Y 0.08 F 0.08 L 0.08 K 0.01 C Shift Assignments>> CA :: 53.164 CB :: 39.584 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 :: 7.503 HA :: 4.680 HB2 :: 2.803 HB3 :: 3.034 HD21 :: 7.303 HD22 :: 8.018 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 114.571 ND2 :: 115.178 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.A49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 A 0.12 K 0.11 M 0.08 P 0.04 R 0.02 C Shift Assignments>> CA :: 51.060 CB :: 23.590 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.723 HA :: 4.996 HB1 :: 1.546 HB2 :: 1.546 HB3 :: 1.546 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.495 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Y50 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 56.430 CB :: 40.321 CD1 :: 130.859 CD2 :: 130.859 CE1 :: 114.609 CE2 :: 114.609(A) 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 :: 9.518 HA :: 4.853 HB2 :: 2.556 HB3 :: 2.693 HD1 :: 6.862 HD2 :: 6.862 HE1 :: 6.505 HE2 :: 6.505 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 :: 124.867 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.F51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.73 W 0.25 HN Overlap>> 1.A168 1.A168 C Shift Assignments>> CA :: 56.867 CB :: 39.136 CD1 :: 126.305(S) CD2 :: 126.305(S) 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 :: 8.551 HA :: 4.299 HB2 :: 2.337 HB3 :: 2.731 HD1 :: 7.155 HD2 :: 7.155 HE1 :: 7.288 HE2 :: 7.288 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 :: 126.786 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.65 K 0.24 G 0.08 L 0.01 C Shift Assignments>> CA :: 56.382 CB :: 30.685 CG :: 26.266 CD :: 43.121 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 :: 7.892 HA :: 3.743 HB2 :: 0.885 HB3 :: 0.885 HG2 :: 1.283 HG3 :: 1.159 HD2 :: 2.677 HD3 :: 2.849 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 :: 127.751 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.S53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.91 T 0.08 C Shift Assignments>> CA :: 58.058 CB :: 65.993 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.021 HA :: 4.613 HB2 :: 3.371 HB3 :: 3.609 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 :: 112.285 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.16 R 0.1 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.863 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.596 HA2 :: 4.840 HA3 :: 3.910 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.510 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 S 0.02 C Shift Assignments>> CA :: 59.018 CB :: 68.542 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 :: 8.969 HA :: 3.418 HB :: 3.837 HG21 :: 0.738 HG22 :: 0.738 HG23 :: 0.738 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 :: 112.024 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 S 0.01 C Shift Assignments>> CA :: 59.010 CB :: 68.863 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 :: 7.688 HA :: 4.482 HB :: 4.100 HG21 :: 1.094 HG22 :: 1.094 HG23 :: 1.094 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 :: 112.994 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 R 0.21 D 0.18 K 0.1 F 0.04 G 0.04 Y 0.03 N 0.02 C Shift Assignments>> CA :: 53.985 CB :: 42.948 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 :: 8.831 HA :: 4.859 HB2 :: 2.369 HB3 :: 2.863 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 :: 124.074 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 I 0.09 A 0.02 C Shift Assignments>> CA :: 59.647 CB :: 35.019 CG1 :: 18.750 CG2 :: 21.624 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 :: 7.922 HA :: 4.764 HB :: 2.223 HG11 :: 0.758 HG12 :: 0.758 HG13 :: 0.758 HG21 :: 0.758 HG22 :: 0.758 HG23 :: 0.758 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 :: 114.278 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.A11 1.A11 C Shift Assignments>> CA :: 60.031 CB :: 39.522 CG1 :: 27.175 CG2 :: 17.614 CD1 :: 13.196 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 :: 8.219 HA :: 4.331 HB :: 1.878 HG12 :: 1.238 HG13 :: 1.492 HG21 :: 1.032 HG22 :: 1.032 HG23 :: 1.032 HD11 :: 0.929 HD12 :: 0.929 HD13 :: 0.929 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.517 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L60 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.89 A 0.05 G 0.03 R 0.01 C Shift Assignments>> CA :: 53.216 CB :: 42.262 CG :: 26.158 CD1 :: 23.402 CD2 :: 24.670 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 :: 7.898 HA :: 4.029 HB2 :: 1.193 HB3 :: 1.398 HG :: 1.289 HD11 :: -0.136(S) HD12 :: -0.136(S) HD13 :: -0.136(S) HD21 :: 0.189 HD22 :: 0.189 HD23 :: 0.189 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 :: 126.900 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.735 CB :: 31.546 CG :: 28.545 CD :: 49.798 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 :: 4.247 HB2 :: 1.715 HB3 :: 2.213 HG2 :: 1.864 HG3 :: 2.159 HD2 :: 3.650 HD3 :: 4.155 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.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 I 0.19 K 0.19 Q 0.19 M 0.05 R 0.01 P 0.01 C Shift Assignments>> CA :: 60.650 CB :: 29.649 CG :: 34.740 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.823 HA :: 4.035 HB2 :: 2.236 HB3 :: 2.236 HG2 :: 2.621 HG3 :: 2.621 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 :: 125.039 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.3 I 0.2 E 0.16 Y 0.08 K 0.06 M 0.05 Q 0.04 P 0.02 F 0.02 W 0.02 C Shift Assignments>> CA :: 61.058 CB :: 35.149 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 :: 7.745 HA :: 5.055 HB :: 1.984 HG11 :: 0.907 HG12 :: 0.907 HG13 :: 0.907 HG21 :: 1.022 HG22 :: 1.022 HG23 :: 1.022 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 :: 115.230 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 A 0.01 C Shift Assignments>> CA :: 58.836 CB :: 33.104 CG1 :: 21.458 CG2 :: 21.458 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 :: 9.131 HA :: 4.494 HB :: 2.018 HG11 :: 0.571 HG12 :: 0.571 HG13 :: 0.571 HG21 :: 0.827 HG22 :: 0.827 HG23 :: 0.827 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 :: 125.440 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 61.985 CB :: 32.414 CG :: 27.457 CD :: 51.702 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 :: 4.477 HB2 :: 1.631 HB3 :: 2.405 HG2 :: 1.810 HG3 :: 2.013 HD2 :: 3.244 HD3 :: 3.859 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.N66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 N 0.25 Y 0.16 F 0.15 L 0.09 I 0.01 K 0.01 E 0.01 C Shift Assignments>> CA :: 54.753 CB :: 39.478 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 :: 8.552 HA :: 4.199 HB2 :: 2.100 HB3 :: 2.434 HD21 :: 7.098 HD22 :: 7.857 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.159 ND2 :: 116.494 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 65.458 CB :: 68.953 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 :: 9.204 HA :: 4.826 HB :: 4.554 HG21 :: 1.182 HG22 :: 1.182 HG23 :: 1.182 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 :: 119.249 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.35 K 0.2 Q 0.13 R 0.12 W 0.09 E 0.04 P 0.03 C Shift Assignments>> CA :: 52.867 CB :: 32.609 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.786 HA :: 4.968 HB2 :: 1.722 HB3 :: 1.722 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.364 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A69 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.53 L 0.19 A 0.15 P 0.05 M 0.03 K 0.02 HN Overlap>> 1.K31 1.K31 C Shift Assignments>> CA :: 48.688 CB :: 23.365 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.374 HA :: 5.836(S) HB1 :: 1.125 HB2 :: 1.125 HB3 :: 1.125 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.357 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.37 R 0.37 L 0.24 HN Overlap>> 1.K150 1.S78 1.K150 1.S78 C Shift Assignments>> CA :: 53.095 CB :: 43.672 CG :: 25.848 CD1 :: 25.596 CD2 :: 28.230 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 :: 8.680 HA :: 4.982 HB2 :: 1.637 HB3 :: 1.734 HG :: 2.250 HD11 :: 0.833 HD12 :: 0.833 HD13 :: 0.833 HD21 :: 0.924 HD22 :: 0.924 HD23 :: 0.924 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 :: 118.659 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.L71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.5 L 0.46 A 0.02 C Shift Assignments>> CA :: 52.874 CB :: 44.718 CG :: 26.542 CD1 :: 23.725 CD2 :: 23.725 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 :: 8.093 HA :: 5.647 HB2 :: 2.259 HB3 :: 0.961 HG :: 0.675 HD11 :: 0.827 HD12 :: 0.827 HD13 :: 0.827 HD21 :: 0.827 HD22 :: 0.827 HD23 :: 0.827 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 :: 119.314 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.Y72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.78 G 0.21 C Shift Assignments>> CA :: 56.172 CB :: 42.654 CE1 :: 115.302 CE2 :: 115.302 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 :: 9.808 HA :: 4.858 HB2 :: 2.168 HB3 :: 2.805 HD1 :: 6.610 HD2 :: 6.610 HE1 :: 6.462 HE2 :: 6.462 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 :: 124.758 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.S73 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.92 T 0.07 C Shift Assignments>> CA :: 56.028 CB :: 66.294 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 6.047(S) HA :: 5.116 HB2 :: 3.627 HB3 :: 3.966 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 :: 116.027 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.31 L 0.29 G 0.26 D 0.03 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> CA :: 43.998 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.107 HA2 :: 3.623 HA3 :: 4.689 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 102.006 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 K 0.29 G 0.23 C Shift Assignments>> CA :: 54.894 CB :: 33.549 CG :: 26.308 CD :: 43.542 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 :: 9.214 HA :: 5.093 HB2 :: 2.135 HB3 :: 2.135 HG2 :: 1.344 HG3 :: 1.344 HD2 :: 3.050 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 :: 113.358 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.K76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.33 K 0.32 M 0.21 A 0.1 C Shift Assignments>> CA :: 55.734 CB :: 32.689 CG :: 21.925 CD :: 28.780 CE :: 41.587 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 :: 7.597 HA :: 4.451 HB2 :: 1.540 HB3 :: 2.240 HG2 :: 1.520 HG3 :: 1.765 HD2 :: 1.792 HD3 :: 2.114 HE2 :: 3.329 HE3 :: 3.471 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 :: 116.316 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.N110 1.N110 C Shift Assignments>> CA :: 59.562 CB :: 63.683 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.797 HA :: 4.183 HB2 :: 3.665 HB3 :: 3.930 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 :: 118.389 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.S78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.K150 1.E133 1.K150 1.E133 1.L70 1.L70 C Shift Assignments>> CA :: 59.221 CB :: 63.674 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.672 HA :: 4.413 HB2 :: 3.883 HB3 :: 3.926 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 :: 118.604 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.19 R 0.13 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.696 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.421 HA2 :: 3.911 HA3 :: 4.414 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.204 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.P80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.701 CB :: 30.997 CG :: 26.978 CD :: 49.646 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 :: 4.521 HB2 :: 2.110 HB3 :: 2.110 HG2 :: 1.907 HG3 :: 2.039 HD2 :: 3.514 HD3 :: 3.693 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.V81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 61.893 CB :: 32.400 CG1 :: 20.811 CG2 :: 20.811 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 :: 7.673 HA :: 3.979 HB :: 1.957 HG11 :: 0.815 HG12 :: 0.815 HG13 :: 0.815 HG21 :: 0.840 HG22 :: 0.840 HG23 :: 0.840 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 :: 119.645 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.18 C Shift Assignments>> CA :: 51.235 CB :: 17.526 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.382 HA :: 3.448 HB1 :: 0.734 HB2 :: 0.734 HB3 :: 0.734 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.465 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 60.076 CB :: 71.916 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 :: 7.245 HA :: 4.561 HB :: 4.356 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 :: 111.867 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 L 0.3 K 0.09 D 0.07 F 0.05 G 0.03 Y 0.03 I 0.01 C Shift Assignments>> CA :: 42.953 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.177 HA2 :: 4.100 HA3 :: 4.214 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.311 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.11 C Shift Assignments>> CA :: 50.897 CB :: 18.732 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.126 HA :: 4.833 HB1 :: 1.026 HB2 :: 1.026 HB3 :: 1.026 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.548 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.78 I 0.2 C Shift Assignments>> CA :: 60.811 CB :: 35.647 CG1 :: 19.276 CG2 :: 22.440 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 :: 8.838 HA :: 4.837 HB :: 1.608 HG11 :: 0.671 HG12 :: 0.671 HG13 :: 0.671 HG21 :: 0.837 HG22 :: 0.837 HG23 :: 0.837 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 :: 124.366 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A87 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.46 A 0.33 M 0.12 K 0.05 C Shift Assignments>> CA :: 50.889 CB :: 22.866 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.457 HA :: 4.669 HB1 :: -0.133(S) HB2 :: -0.133(S) HB3 :: -0.133(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.691 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A88 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.55 L 0.29 M 0.11 K 0.02 C Shift Assignments>> CA :: 50.162 CB :: 22.445 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.703 HA :: 5.772(S) HB1 :: 1.230 HB2 :: 1.230 HB3 :: 1.230 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 116.793 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F89 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.84 G 0.13 Y 0.02 C Shift Assignments>> CA :: 56.235 CB :: 42.077 CD1 :: 130.224 CD2 :: 130.224 CE1 :: 127.163 CE2 :: 127.163(S) CZ :: 129.664 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 :: 9.382 HA :: 5.342 HB2 :: 2.835 HB3 :: 3.139 HD1 :: 6.986 HD2 :: 6.986 HE1 :: 7.249 HE2 :: 7.249 HZ :: 7.182 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 :: 116.809 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A90 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.47 P 0.25 K 0.12 M 0.04 A 0.04 R 0.03 C Shift Assignments>> CA :: 50.709 CB :: 24.225 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.077 HA :: 5.950(S) HB1 :: 1.295 HB2 :: 1.295 HB3 :: 1.295 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.292 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Y91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.58 G 0.33 Y 0.07 C Shift Assignments>> CA :: 57.974 CB :: 43.695 CD1 :: 129.950 CD2 :: 129.950 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 :: 9.028 HA :: 4.540 HB2 :: 2.426 HB3 :: 2.548 HD1 :: 6.908 HD2 :: 6.908 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 :: 119.635 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Y92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 56.562 CB :: 39.119 CD1 :: 129.817 CD2 :: 129.817 CE1 :: 115.529 CE2 :: 115.529 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 :: 9.898 HA :: 4.930 HB2 :: 2.753 HB3 :: 3.138 HD1 :: 6.978 HD2 :: 6.978 HE1 :: 6.520 HE2 :: 6.520 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 :: 124.290 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 Q 0.21 E 0.19 K 0.19 Y 0.03 W 0.03 R 0.02 V 0.01 N 0.01 C Shift Assignments>> CA :: 55.994 CB :: 34.745 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 :: 8.771 HA :: 4.787 HB2 :: 2.305 HB3 :: 2.105 HE1 :: 1.745 HE2 :: 1.745 HE3 :: 1.745 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 :: 126.837 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.S94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.469 CB :: 63.105 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.886 HA :: 4.178 HB2 :: 4.256 HB3 :: 4.256 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 :: 115.631 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.N95 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.62 D 0.13 Y 0.09 F 0.06 E 0.03 M 0.02 L 0.01 C Shift Assignments>> CA :: 52.893 CB :: 37.923 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 :: 6.766 HA :: 4.626 HB2 :: 2.788 HB3 :: 3.227 HD21 :: 5.549(S) HD22 :: 8.282 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 :: 115.023 ND2 :: 110.4 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 R 0.04 HN Overlap>> 1.G153 1.G153 C Shift Assignments>> CA :: 45.198 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.922 HA2 :: 3.593 HA3 :: 4.139 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.819 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N97 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.4 N 0.22 L 0.18 K 0.06 F 0.04 Y 0.03 R 0.02 C Shift Assignments>> CA :: 51.486 CB :: 41.409 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 :: 7.052 HA :: 5.795 HB2 :: 1.833 HB3 :: 2.556 HD21 :: 5.662 HD22 :: 6.490 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 :: 116.299 ND2 :: 113.605 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) SRO Rule Breaks>> (HD21 > HA : 0.9966) FLAG polypeptide(L) 1.T98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 63.509 CB :: 72.232 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 :: 9.233 HA :: 4.992 HB :: 4.041 HG21 :: 1.341 HG22 :: 1.341 HG23 :: 1.341 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 :: 117.629 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 R 0.11 G 0.09 A 0.02 C Shift Assignments>> CA :: 54.001 CB :: 43.139 CG :: 26.848 CD1 :: 25.971 CD2 :: 23.750 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 :: 9.594 HA :: 4.469 HB2 :: 1.532 HB3 :: 1.115 HG :: 1.084 HD11 :: 0.031 HD12 :: 0.031 HD13 :: 0.031 HD21 :: 0.548 HD22 :: 0.548 HD23 :: 0.548 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 :: 130.312 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 L 0.22 R 0.16 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.564 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.630 HA2 :: 5.120 HA3 :: 3.573 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.633 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.98 I 0.01 HN Overlap>> 1.K27 1.K27 C Shift Assignments>> CA :: 60.597 CB :: 34.405 CG1 :: 20.557 CG2 :: 22.175 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 :: 8.587 HA :: 4.647 HB :: 0.256(S) HG11 :: 0.868 HG12 :: 0.868 HG13 :: 0.868 HG21 :: 0.607 HG22 :: 0.607 HG23 :: 0.607 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 :: 122.710 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.M102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.73 Q 0.17 E 0.05 K 0.02 C Shift Assignments>> CA :: 53.596 CB :: 33.564 CG :: 32.561 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 :: 8.848 HA :: 5.502 HB2 :: 2.141 HB3 :: 2.141 HG2 :: 2.714 HG3 :: 2.884 HE1 :: 2.174 HE2 :: 2.174 HE3 :: 2.174 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 :: 126.268 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.F103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 F 0.28 C Shift Assignments>> CA :: 56.627 CB :: 43.522 CD1 :: 129.095 CD2 :: 129.095 CE1 :: 128.625 CE2 :: 128.625 CZ :: 130.510 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 :: 8.499 HA :: 5.630 HB2 :: 3.026 HB3 :: 3.204 HD1 :: 7.088 HD2 :: 7.088 HE1 :: 7.315 HE2 :: 7.315 HZ :: 6.710 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 :: 117.624 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.S104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.093 CB :: 63.986 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.143 HA :: 5.053 HB2 :: 4.001 HB3 :: 4.260 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 :: 113.930 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 M 0.31 K 0.06 C Shift Assignments>> CA :: 58.961 CB :: 32.890 CG1 :: 21.741 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 :: 8.652 HA :: 4.980 HB :: 2.350 HG11 :: 0.856 HG12 :: 0.856 HG13 :: 0.856 HG21 :: 1.215 HG22 :: 1.215 HG23 :: 1.215 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 :: 130.569 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 61.906 CB :: 33.054 CG :: 25.491 CD :: 50.120 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 :: 4.463 HB2 :: 1.950 HB3 :: 2.325 HG2 :: 1.411 HD2 :: 3.548 HD3 :: 4.417 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.F107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.63 Y 0.36 C Shift Assignments>> CA :: 61.303 CB :: 39.968 CD1 :: 130.262 CD2 :: 130.262 CE1 :: 130.907 CE2 :: 130.907 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 :: 7.845 HA :: 4.106 HB2 :: 2.529 HB3 :: 2.838 HD1 :: 7.079 HD2 :: 7.079 HE1 :: 6.928 HE2 :: 6.928 HZ :: 6.905 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 :: 114.556 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.25 K 0.13 N 0.09 R 0.07 F 0.05 Y 0.04 C Shift Assignments>> CA :: 53.268 CB :: 41.851 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 :: 8.365 HA :: 4.596 HB2 :: 2.624 HB3 :: 3.270 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 :: 118.012 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Y109 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 60.102 CB :: 37.890 CD1 :: 129.864 CD2 :: 129.864 CE1 :: 114.505 CE2 :: 114.505(A) 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 :: 8.345 HA :: 5.151 HB2 :: 2.621 HB3 :: 3.371 HD1 :: 7.262 HD2 :: 7.262 HE1 :: 6.573 HE2 :: 6.573 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 :: 124.179 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.N110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 E 0.19 N 0.17 F 0.16 D 0.07 I 0.04 M 0.04 L 0.01 K 0.01 HN Overlap>> 1.S77 1.S77 C Shift Assignments>> CA :: 55.845 CB :: 37.676 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 :: 8.832 HA :: 4.400 HB2 :: 2.174 HB3 :: 2.764 HD21 :: 7.703 HD22 :: 6.844 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.357 ND2 :: 114.674 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.W111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 56.497 CB :: 32.242 CD1 :: 124.309 CE3 :: 118.205 CZ2 :: 111.883 CZ3 :: 118.563 CH2 :: 121.925 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 :: 7.019 HA :: 4.677 HB2 :: 2.319 HB3 :: 2.683 HD1 :: 7.127 HE1 :: 10.017 HE3 :: 7.589 HZ2 :: 7.490 HZ3 :: 7.186 HH2 :: 7.254 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 :: 115.195 NE1 :: 128.196 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.Y112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.91 W 0.08 C Shift Assignments>> CA :: 55.273 CB :: 32.770 CD1 :: 131.612 CD2 :: 131.612 CE1 :: 115.413 CE2 :: 115.413 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 :: 7.773 HA :: 5.411 HB2 :: 2.665 HB3 :: 3.388 HD1 :: 7.580 HD2 :: 7.580 HE1 :: 7.033 HE2 :: 7.033 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 :: 117.871 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.S113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.325 CB :: 63.910 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.741 HA :: 4.210 HB2 :: 4.247 HB3 :: 4.247 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 :: 119.124 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.N114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.17 Y 0.13 F 0.1 E 0.04 L 0.03 M 0.01 I 0.01 C Shift Assignments>> CA :: 53.910 CB :: 38.307 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 :: 8.622 HA :: 5.833 HB2 :: 3.063 HB3 :: 3.383 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 :: 122.895 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.W115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.89 W 0.1 C Shift Assignments>> CA :: 57.029 CB :: 36.651 CD1 :: 126.632 CZ2 :: 111.409 CH2 :: 120.934 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 :: 9.037 HA :: 5.798 HB2 :: 2.875 HB3 :: 3.248 HD1 :: 7.610 HE1 :: 10.611 HE3 :: 7.145 HZ2 :: 7.368 HZ3 :: 6.814 HH2 :: 7.079 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 :: 121.450 NE1 :: 129.766 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.W116 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 56.413 CB :: 32.259 CD1 :: 125.539 CE3 :: 116.454(A) CZ2 :: 110.783(A) CZ3 :: 118.238 CH2 :: 120.076 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 :: 9.772 HA :: 5.591 HB2 :: 3.712 HB3 :: 4.158 HD1 :: 6.731 HE1 :: 9.346 HE3 :: 7.348 HZ2 :: 7.356 HZ3 :: 7.047 HH2 :: 6.612 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 :: 116.532 NE1 :: 129.297 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.D117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 D 0.23 R 0.17 K 0.1 F 0.04 N 0.04 G 0.03 Y 0.03 C Shift Assignments>> CA :: 53.292 CB :: 42.716 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 :: 9.079 HA :: 4.612 HB2 :: 2.548 HB3 :: 2.649 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 :: 112.217 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 I 0.02 L 0.01 C Shift Assignments>> CA :: 60.738 CB :: 36.510 CG1 :: 22.530 CG2 :: 23.278 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 :: 8.526 HA :: 5.141 HB :: 2.020 HG11 :: 1.056 HG12 :: 1.056 HG13 :: 1.056 HG21 :: 1.341 HG22 :: 1.341 HG23 :: 1.341 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 :: 118.540 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.K119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.72 K 0.22 G 0.03 M 0.01 C Shift Assignments>> CA :: 56.122 CB :: 37.333 CG :: 25.676 CD :: 29.601 CE :: 42.315 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 :: 9.108 HA :: 4.377 HB2 :: 1.384 HB3 :: 1.466 HG2 :: 0.710 HG3 :: 1.026 HD2 :: 1.389 HD3 :: 1.480 HE2 :: 2.425 HE3 :: 2.678 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 :: 126.407 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.I120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.97 M 0.01 C Shift Assignments>> CA :: 59.553 CB :: 38.310 CG1 :: 28.713 CG2 :: 18.204 CD1 :: 15.793 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 :: 8.427 HA :: 5.130 HB :: 1.534 HG12 :: 0.827 HG13 :: 1.560 HG21 :: 0.199 HG22 :: 0.199 HG23 :: 0.199 HD11 :: 0.722 HD12 :: 0.722 HD13 :: 0.722 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 :: 121.061 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Y121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 55.117 CB :: 40.455 CD1 :: 130.131 CD2 :: 130.131 CE1 :: 115.208 CE2 :: 115.208 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 :: 9.474 HA :: 4.722 HB2 :: 2.300 HB3 :: 2.898 HD1 :: 6.947 HD2 :: 6.947 HE1 :: 6.666 HE2 :: 6.666 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 :: 127.294 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.P122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.028 CB :: 32.175 CG :: 27.670 CD :: 50.459 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 :: 4.856 HB2 :: 1.983 HB3 :: 2.323 HG2 :: 2.205 HG3 :: 2.133 HD2 :: 3.861 HD3 :: 3.861 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.G123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 R 0.03 C Shift Assignments>> CA :: 45.380 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.392 HA2 :: 3.965 HA3 :: 4.083 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.315 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K124 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.77 R 0.18 M 0.03 C Shift Assignments>> CA :: 55.880 CB :: 32.798 CG :: 25.598 CD :: 28.816 CE :: 41.106 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 :: 8.343 HA :: 3.881 HB2 :: 1.572 HB3 :: 1.056 HG2 :: 0.429(S) HG3 :: 0.745 HD2 :: 1.156 HD3 :: 1.236 HE2 :: 2.003(S) HE3 :: 2.226(S) 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 :: 121.910 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.R125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.61 K 0.32 G 0.05 C Shift Assignments>> CA :: 53.898 CB :: 32.099 CG :: 26.715 CD :: 42.651 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 :: 8.441 HA :: 4.381 HB2 :: 1.286 HB3 :: 1.286 HG2 :: 1.030 HG3 :: 1.208 HD2 :: 2.509 HD3 :: 2.809 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 :: 131.924 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.R126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.62 K 0.26 G 0.1 HN Overlap>> 1.L47 1.L47 C Shift Assignments>> CA :: 56.511 CB :: 30.712 CG :: 28.508 CD :: 43.359 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 :: 7.909 HA :: 3.815 HB2 :: 1.453 HB3 :: 1.680 HG2 :: 1.359 HG3 :: 1.470 HD2 :: 3.006 HD3 :: 3.181 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 :: 121.098 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.A127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 M 0.2 L 0.01 C Shift Assignments>> CA :: 52.511 CB :: 19.669 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.258 HA :: 4.336 HB1 :: 1.128 HB2 :: 1.128 HB3 :: 1.128 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.650 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 N 0.27 L 0.15 F 0.05 K 0.05 Y 0.04 R 0.01 C Shift Assignments>> CA :: 52.166 CB :: 40.873 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 :: 6.923 HA :: 3.701 HB2 :: 2.749 HB3 :: 2.749 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 :: 120.262 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Q129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.33 Q 0.25 R 0.22 P 0.07 E 0.05 I 0.03 M 0.02 C Shift Assignments>> CA :: 59.633 CB :: 27.758 CG :: 32.993 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 :: 8.096 HA :: 3.602 HB2 :: 1.701 HB3 :: 2.008 HG2 :: 2.310 HG3 :: 2.375 HE21 :: 6.732 HE22 :: 7.952 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 :: 119.080 NE2 :: 111.785 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> CA :: 46.868 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.893 HA2 :: 3.752 HA3 :: 3.752 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.049 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.M131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.4 E 0.34 Q 0.17 I 0.04 K 0.04 C Shift Assignments>> CA :: 59.436 CB :: 34.598 CG :: 32.103 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 :: 8.096 HA :: 3.693 HB2 :: 2.143 HB3 :: 2.143 HE1 :: 2.198 HE2 :: 2.198 HE3 :: 2.198 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 :: 124.417 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.Y132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 62.161 CB :: 37.777 CD1 :: 129.680 CD2 :: 129.680 CE1 :: 115.366 CE2 :: 115.366 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 :: 7.771 HA :: 3.854 HB2 :: 3.152 HB3 :: 3.018 HD1 :: 6.846 HD2 :: 6.846 HE1 :: 6.383 HE2 :: 6.383 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 :: 116.602 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.E133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 E 0.37 K 0.04 HN Overlap>> 1.K150 1.K150 1.S78 1.S78 C Shift Assignments>> CA :: 60.016 CB :: 29.046 CG :: 37.180 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 :: 8.780 HA :: 3.327 HB2 :: 2.125 HB3 :: 2.125 HG2 :: 2.280 HG3 :: 2.898 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 :: 118.589 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.27 L 0.22 K 0.19 F 0.11 Y 0.08 D 0.06 G 0.01 I 0.01 C Shift Assignments>> CA :: 57.233 CB :: 42.645 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 :: 8.039 HA :: 4.163 HB2 :: 2.841 HB3 :: 2.841 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 :: 118.368 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.M135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 M 0.13 K 0.12 Y 0.1 Q 0.08 I 0.07 V 0.06 F 0.03 W 0.02 C Shift Assignments>> CA :: 58.524 CB :: 35.406 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 :: 7.203 HA :: 3.963 HB2 :: 1.826 HB3 :: 2.133 HG2 :: 2.684 HG3 :: 2.927 HE1 :: 1.915 HE2 :: 1.915 HE3 :: 1.915 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 :: 113.231 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.Y136 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 62.819 CB :: 38.851 CD1 :: 129.439 CD2 :: 129.439 CE1 :: 116.529 CE2 :: 116.529 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 :: 8.967 HA :: 3.279 HB2 :: 2.132 HB3 :: 1.611(S) HD1 :: 5.859 HD2 :: 5.859 HE1 :: 6.472 HE2 :: 6.472 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 :: 120.559 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Y137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.94 Y 0.05 C Shift Assignments>> CA :: 57.604 CB :: 35.906 CD1 :: 128.377 CD2 :: 128.377 CE1 :: 115.223 CE2 :: 115.223 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 :: 7.708 HA :: 4.293 HB2 :: 3.263 HB3 :: 3.263 HD1 :: 7.102 HD2 :: 7.102 HE1 :: 6.812 HE2 :: 6.812 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 111.202 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.G138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.853 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.632 HA2 :: 4.267 HA3 :: 3.353 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.475 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 D 0.19 Y 0.05 F 0.04 L 0.02 HN Overlap>> 1.I36 1.I36 C Shift Assignments>> CA :: 51.866 CB :: 38.685 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 :: 8.460 HA :: 4.706 HB2 :: 2.448 HB3 :: 2.596 HD21 :: 6.705 HD22 :: 7.426 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 :: 121.813 ND2 :: 112.413 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.888 CB :: 32.254 CG :: 25.410 CD :: 49.907 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 :: 3.958 HB2 :: 1.960 HB3 :: 1.960 HG2 :: 1.249 HG3 :: 1.249 HD2 :: 2.948 HD3 :: 2.948 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.Y141 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Suspicious N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 57.091 CB :: 39.029 CD1 :: 129.775 CD2 :: 129.775 CE1 :: 114.306 CE2 :: 114.306(A) 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 :: 8.386 HA :: 4.136 HB2 :: 0.492(S) HB3 :: 1.929 HD1 :: 5.638 HD2 :: 5.638 HE1 :: 6.404 HE2 :: 6.404 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 :: 117.480 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.R142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.56 K 0.34 G 0.08 HN Overlap>> 1.I36 1.I36 C Shift Assignments>> CA :: 56.026 CB :: 31.462 CG :: 28.468 CD :: 43.253 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 :: 8.431 HA :: 3.829 HB2 :: 1.490 HB3 :: 1.522 HG2 :: 0.844 HG3 :: 1.090 HD2 :: 2.901 HD3 :: 2.901 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 :: 121.694 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.G143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 P 0.12 A 0.07 L 0.03 N 0.02 D 0.01 C Shift Assignments>> CA :: 47.749 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.188 HA2 :: 3.243 HA3 :: 4.631 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.419 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 L 0.23 N 0.15 K 0.09 R 0.05 F 0.04 Y 0.03 C Shift Assignments>> CA :: 52.192 CB :: 41.748 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 :: 8.082 HA :: 4.593 HB2 :: 2.193 HB3 :: 2.617 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 125.038 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.N145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 N 0.2 F 0.19 D 0.14 E 0.08 L 0.04 I 0.04 M 0.01 C Shift Assignments>> CA :: 55.684 CB :: 38.445 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 :: 9.073 HA :: 3.852 HB2 :: 3.019 HB3 :: 3.395 HD21 :: 7.219 HD22 :: 7.422 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 111.620 ND2 :: 115.092 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.34 L 0.29 G 0.22 D 0.04 F 0.03 Y 0.02 K 0.02 C Shift Assignments>> CA :: 43.890 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.598 HA2 :: 3.611 HA3 :: 4.528 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.201 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.W147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 56.966 CB :: 30.303 CD1 :: 128.720 CE3 :: 117.695 CZ2 :: 112.172 CZ3 :: 118.782 CH2 :: 121.557 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 :: 8.174 HA :: 5.107 HB2 :: 2.964 HB3 :: 2.964 HD1 :: 7.308 HE1 :: 10.025 HE3 :: 7.406 HZ2 :: 7.186 HZ3 :: 6.905 HH2 :: 6.871 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 :: 119.394 NE1 :: 129.730 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.Y148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.8 G 0.19 C Shift Assignments>> CA :: 58.011 CB :: 43.050 CD1 :: 131.358 CD2 :: 131.358 CE1 :: 115.989 CE2 :: 115.989 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 :: 10.004 HA :: 4.881 HB2 :: 2.195 HB3 :: 2.522 HD1 :: 7.391 HD2 :: 7.391 HE1 :: 7.473 HE2 :: 7.473 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 :: 122.612 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Q149 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.72 Q 0.16 E 0.1 K 0.01 C Shift Assignments>> CA :: 54.352 CB :: 33.038 CG :: 34.065 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 :: 8.716 HA :: 5.757(S) HB2 :: 2.246 HB3 :: 2.246 HG2 :: 2.407 HG3 :: 2.407 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 :: 116.989 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K150 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 K 0.37 G 0.06 M 0.05 HN Overlap>> 1.E133 1.S78 1.L70 1.E133 1.S78 1.L70 C Shift Assignments>> CA :: 55.992 CB :: 36.883 CG :: 24.210 CD :: 29.772 CE :: 42.557 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 :: 8.745 HA :: 4.768 HB2 :: 2.017 HB3 :: 2.070 HG2 :: 1.420 HG3 :: 1.325 HD2 :: 1.824 HD3 :: 1.882 HE2 :: 3.040 HE3 :: 3.088 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.596 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N151 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 D 0.17 Y 0.11 F 0.08 E 0.03 L 0.03 M 0.01 C Shift Assignments>> CA :: 53.535 CB :: 38.326 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 :: 8.989 HA :: 4.867 HB2 :: 2.856 HB3 :: 3.081 HD21 :: 6.940 HD22 :: 7.693 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 :: 122.541 ND2 :: 112.782 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.L152 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 R 0.38 G 0.12 K 0.05 C Shift Assignments>> CA :: 55.247 CB :: 43.727 CG :: 26.521 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 :: 8.757 HA :: 4.422 HB2 :: 1.631 HB3 :: 1.822 HG :: 0.798 HD11 :: 0.785 HD12 :: 0.785 HD13 :: 0.785 HD21 :: 0.853 HD22 :: 0.853 HD23 :: 0.853 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 :: 123.958 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G153 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.42 L 0.25 R 0.22 F 0.02 D 0.02 Y 0.01 HN Overlap>> 1.G96 1.G96 C Shift Assignments>> CA :: 44.341 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.909 HA2 :: 4.264 HA3 :: 3.780 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.888 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Y154 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.93 W 0.06 C Shift Assignments>> CA :: 59.468 CB :: 34.524 CD1 :: 130.627 CD2 :: 130.627 CE1 :: 120.545 CE2 :: 120.545 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 :: 8.180 HA :: 3.877 HB2 :: 3.013 HB3 :: 3.056 HD1 :: 6.888 HD2 :: 6.888 HE1 :: 6.698 HE2 :: 6.698 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 :: 110.111 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.G155 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> CA :: 45.549 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.465 HA2 :: 3.700 HA3 :: 4.140 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.810 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L156 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.13 R 0.02 C Shift Assignments>> CA :: 53.660 CB :: 45.805 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 :: 7.853 HA :: 5.340 HB2 :: 1.955 HB3 :: 1.955 HG :: 1.256 HD11 :: 0.827 HD12 :: 0.827 HD13 :: 0.827 HD21 :: 0.927 HD22 :: 0.927 HD23 :: 0.927 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 :: 119.845 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R157 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 G 0.27 K 0.24 C Shift Assignments>> CA :: 54.804 CB :: 33.806 CG :: 26.984 CD :: 43.579 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 :: 9.422 HA :: 5.038 HB2 :: 1.796 HB3 :: 1.928 HG2 :: 1.529 HG3 :: 1.629 HD2 :: 3.130 HD3 :: 3.130 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.143 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.M158 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 E 0.43 Q 0.01 K 0.01 I 0.01 C Shift Assignments>> CA :: 53.559 CB :: 36.695 CG :: 32.100 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 :: 9.072 HA :: 5.771 HB2 :: 2.021 HB3 :: 2.220 HG2 :: 2.631 HG3 :: 2.691 HE1 :: 1.988 HE2 :: 1.988 HE3 :: 1.988 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.138 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.K159 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.58 K 0.37 M 0.01 G 0.01 HN Overlap>> 1.N38 1.N38 C Shift Assignments>> CA :: 56.350 CB :: 36.463 CG :: 25.882 CD :: 29.636 CE :: 41.963 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 :: 8.688 HA :: 5.761(S) HB2 :: 1.961 HB3 :: 1.961 HG2 :: 1.650 HG3 :: 1.567 HD2 :: 1.482 HD3 :: 1.536 HE2 :: 2.274 HE3 :: 2.556 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 :: 125.955 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G160 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.48 P 0.29 A 0.11 N 0.05 L 0.01 D 0.01 C Shift Assignments>> CA :: 48.062 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.816 HA2 :: 4.084 HA3 :: 5.494(S) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.176 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I161 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.97 G 0.01 C Shift Assignments>> CA :: 58.740 CB :: 41.576 CG1 :: 28.737 CG2 :: 15.325 CD1 :: 13.543 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 :: 7.894 HA :: 4.524 HB :: 0.044(S) HG12 :: 0.061 HG21 :: -0.141 HG22 :: -0.141 HG23 :: -0.141 HD11 :: -0.180 HD12 :: -0.180 HD13 :: -0.180 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.867 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.M162 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 E 0.46 K 0.01 Q 0.01 I 0.01 C Shift Assignments>> CA :: 53.591 CB :: 36.887 CG :: 32.057 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 :: 8.249 HA :: 5.233 HB2 :: 2.220 HB3 :: 2.016 HG2 :: 1.976 HG3 :: 3.585 HE1 :: 2.175 HE2 :: 2.175 HE3 :: 2.175 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 :: 124.708 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T163 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 61.326 CB :: 70.113 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 :: 8.474 HA :: 4.727 HB :: 4.740 HG21 :: 1.228 HG22 :: 1.228 HG23 :: 1.228 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 :: 115.291 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.S164 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.88 T 0.11 C Shift Assignments>> CA :: 59.288 CB :: 65.904 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.903 HA :: 4.577 HB2 :: 4.168 HB3 :: 4.168 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 :: 109.610 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A165 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.14 L 0.1 C Shift Assignments>> CA :: 51.181 CB :: 21.339 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.078 HA :: 4.279 HB1 :: 1.419 HB2 :: 1.419 HB3 :: 1.419 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.252 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.G166 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.91 L 0.04 A 0.01 P 0.01 C Shift Assignments>> CA :: 47.143 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.133 HA2 :: 3.633 HA3 :: 4.796 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.077 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E167 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.34 K 0.32 E 0.23 R 0.05 I 0.01 M 0.01 C Shift Assignments>> CA :: 54.124 CB :: 27.733 CG :: 35.098 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 :: 6.729 HA :: 4.717 HB2 :: 1.974 HB3 :: 2.082 HG2 :: 2.360 HG3 :: 2.360 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 :: 115.953 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A168 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.69 M 0.19 L 0.1 HN Overlap>> 1.F51 1.F51 C Shift Assignments>> CA :: 52.197 CB :: 21.069 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.563 HA :: 4.058 HB1 :: 1.335 HB2 :: 1.335 HB3 :: 1.335 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.785 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K169 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.84 R 0.11 M 0.02 A 0.01 C Shift Assignments>> CA :: 54.684 CB :: 36.134 CG :: 24.633 CD :: 28.628 CE :: 40.781 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 :: 7.939 HA :: 5.013 HB2 :: 0.926(S) HB3 :: 1.104 HG2 :: 0.980 HG3 :: 1.114 HD2 :: 0.666(S) HD3 :: 1.434 HE2 :: 2.138(S) HE3 :: 2.475 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 :: 116.605 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M170 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.59 M 0.24 I 0.11 K 0.03 C Shift Assignments>> CA :: 54.380 CB :: 38.670 CG :: 31.355 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 :: 8.533 HA :: 5.250 HB2 :: 1.524 HB3 :: 1.915 HG2 :: 1.881 HG3 :: 1.881 HE1 :: 2.200 HE2 :: 2.200 HE3 :: 2.200 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 :: 121.633 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.Q171 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 Q 0.22 E 0.11 K 0.04 C Shift Assignments>> CA :: 54.164 CB :: 32.105 CG :: 33.963 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 :: 8.457 HA :: 5.427 HB2 :: 1.832 HB3 :: 1.832 HG2 :: 2.051 HG3 :: 2.252 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 :: 127.363 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I172 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 G 0.41 A 0.02 C Shift Assignments>> CA :: 59.386 CB :: 43.248 CG1 :: 27.800 CG2 :: 19.432 CD1 :: 14.200 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 :: 8.686 HA :: 5.302 HB :: 1.894 HG12 :: 1.397 HG13 :: 1.133 HG21 :: 1.170 HG22 :: 1.170 HG23 :: 1.170 HD11 :: 0.924 HD12 :: 0.924 HD13 :: 0.924 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 :: 123.644 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K173 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.66 R 0.3 M 0.02 C Shift Assignments>> CA :: 55.943 CB :: 35.736 CG :: 25.000 CD :: 29.212 CE :: 41.673 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 :: 9.879 HA :: 5.280 HB2 :: 1.975 HB3 :: 2.054 HG2 :: 1.240 HG3 :: 1.430 HD2 :: 1.677 HD3 :: 1.677 HE2 :: 2.889 HE3 :: 2.889 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 :: 128.889 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.I174 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 A 0.14 C Shift Assignments>> CA :: 57.441 CB :: 37.106 CG1 :: 26.603 CG2 :: 17.753 CD1 :: 11.484 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 :: 8.821 HA :: 5.344 HB :: 2.666 HG12 :: 1.720 HG13 :: 1.812 HG21 :: 1.088 HG22 :: 1.088 HG23 :: 1.088 HD11 :: 0.908 HD12 :: 0.908 HD13 :: 0.908 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 :: 129.252 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S175 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.5 S 0.49 C Shift Assignments>> CA :: 57.034 CB :: 67.303 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.184 HA :: 4.944 HB2 :: 3.604 HB3 :: 4.046 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 :: 121.074 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R176 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.64 G 0.18 K 0.17 C Shift Assignments>> CA :: 57.501 CB :: 31.509 CG :: 27.693 CD :: 43.766 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 :: 7.715 HA :: 4.764 HB2 :: 1.829 HB3 :: 1.963 HG2 :: 1.691 HG3 :: 1.739 HD2 :: 3.252 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 :: 124.604 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) ########################################################################### Overall Results: #Consistent: 150 #Clerical: 0 #Suspicious: 21 #Anomalous: 5 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 176 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 175 #Suspicious: 1 C Shift Results: #Consistent: 549 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 6 H Shift Results: #Consistent:1173 #Duplicate: 0 #Unknown: 0 #Suspicious: 26 #Anomalous: 0 N Shift Results: #Consistent: 184 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L3 H = 11.070(S), Expected = 8.22, Std = 0.6500, ChiSquare = 1.1619e-05 1.A33 CB = 25.352(S), Expected = 18.90, Std = 1.8500, ChiSquare = 4.8744e-04 1.G35 HA2 = 5.960(S), Expected = 3.95, Std = 0.4000, ChiSquare = 5.0343e-07 1.W44 CZ2 = 110.809(A), Expected = 114.19, Std = 1.0900, ChiSquare = 1.9233e-03 1.Y50 CE2 = 114.609(A), Expected = 117.91, Std = 2.6000, ChiSquare = 2.0422e-01 1.F51 CD1 = 126.305(S), Expected = 131.38, Std = 1.3800, ChiSquare = 2.3550e-04 1.F51 CD2 = 126.305(S), Expected = 131.33, Std = 1.4800, ChiSquare = 6.8561e-04 1.L60 HD11 = -0.136(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9206e-04 1.L60 HD12 = -0.136(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9206e-04 1.L60 HD13 = -0.136(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.9206e-04 1.A69 HA = 5.836(S), Expected = 4.26, Std = 0.4200, ChiSquare = 1.7516e-04 1.S73 H = 6.047(S), Expected = 8.29, Std = 0.6200, ChiSquare = 2.9718e-04 1.A87 HB1 = -0.133(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.4306e-09 1.A87 HB2 = -0.133(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.4306e-09 1.A87 HB3 = -0.133(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.4306e-09 1.A88 HA = 5.772(S), Expected = 4.26, Std = 0.4200, ChiSquare = 3.1822e-04 1.F89 CE2 = 127.163(S), Expected = 130.60, Std = 0.9700, ChiSquare = 3.9515e-04 1.A90 HA = 5.950(S), Expected = 4.26, Std = 0.4200, ChiSquare = 5.7264e-05 1.N95 HD21 = 5.549(S), Expected = 7.27, Std = 0.5200, ChiSquare = 9.3424e-04 1.N97 SRO Rule Break>> HD21 > HA : 0.996566944580677 1.V101 HB = 0.256(S), Expected = 1.99, Std = 0.3300, ChiSquare = 1.4839e-07 1.Y109 CE2 = 114.505(A), Expected = 117.91, Std = 2.6000, ChiSquare = 1.9033e-01 1.W116 CE3 = 116.454(A), Expected = 120.38, Std = 1.5000, ChiSquare = 8.8620e-03 1.W116 CZ2 = 110.783(A), Expected = 114.19, Std = 1.0900, ChiSquare = 1.7739e-03 1.K124 HG2 = 0.429(S), Expected = 1.38, Std = 0.2700, ChiSquare = 4.2795e-04 1.K124 HE2 = 2.003(S), Expected = 2.93, Std = 0.2000, ChiSquare = 3.5694e-06 1.K124 HE3 = 2.226(S), Expected = 2.93, Std = 0.2000, ChiSquare = 4.3155e-04 1.Y136 HB3 = 1.611(S), Expected = 2.91, Std = 0.3700, ChiSquare = 4.4674e-04 1.Y141 CE2 = 114.306(A), Expected = 117.91, Std = 2.6000, ChiSquare = 1.6570e-01 1.Y141 HB2 = 0.492(S), Expected = 2.91, Std = 0.3700, ChiSquare = 6.3552e-11 1.Q149 HA = 5.757(S), Expected = 4.28, Std = 0.4400, ChiSquare = 7.8845e-04 1.K159 HA = 5.761(S), Expected = 4.28, Std = 0.4500, ChiSquare = 9.9792e-04 1.G160 HA3 = 5.494(S), Expected = 3.93, Std = 0.4000, ChiSquare = 9.2296e-05 1.I161 HB = 0.044(S), Expected = 1.80, Std = 0.3100, ChiSquare = 1.4744e-08 1.K169 HB2 = 0.926(S), Expected = 1.79, Std = 0.2500, ChiSquare = 5.4826e-04 1.K169 HD2 = 0.666(S), Expected = 1.61, Std = 0.2500, ChiSquare = 1.5937e-04 1.K169 HE2 = 2.138(S), Expected = 2.93, Std = 0.2000, ChiSquare = 7.4950e-05