Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.A1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.M2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.44 C 0.38 A 0.16 C Shift Assignments>> C :: 175.875 CA :: 55.598 CB :: 33.109 CG :: 32.112 CE :: 17.521 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> HA :: 4.401 HB2 :: 2.057 HG2 :: 2.572 HG3 :: 2.572 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) FLAG polypeptide(L) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.15 C 0.03 L 0.01 C Shift Assignments>> C :: 177.049 CA :: 51.957 CB :: 19.814 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.582 HA :: 4.318 HB1 :: 1.246 HB2 :: 1.246 HB3 :: 1.246 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.954 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.18 M 0.16 E 0.12 R 0.02 HN Overlap>> 1.K17 1.K17 C Shift Assignments>> C :: 175.508 CA :: 55.064 CB :: 30.135 CG :: 34.009 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 :: 8.479 HA :: 4.427 HB2 :: 2.138 HG2 :: 2.421 HG3 :: 2.491 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 :: 122.051 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 D 0.24 C 0.15 Y 0.09 F 0.09 L 0.06 C Shift Assignments>> C :: 174.808 CA :: 53.802 CB :: 39.355 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 :: 9.039 HA :: 5.350 HB2 :: 2.795 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 :: 125.847 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 I 0.45 A 0.02 C Shift Assignments>> C :: 175.061 CA :: 58.306 CB :: 39.937 CG1 :: 27.099 CG2 :: 17.364 CD1 :: 10.800 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 :: 9.234 HA :: 4.575 HB :: 2.019 HG12 :: 1.633 HG13 :: 1.633 HG21 :: 1.266 HG22 :: 1.266 HG23 :: 1.266 HD11 :: 0.837 HD12 :: 0.837 HD13 :: 0.837 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.299 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 173.304 CA :: 61.003 CB :: 69.926 CG2 :: 22.110 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 :: 8.736 HA :: 5.128 HB :: 3.982 HG21 :: 1.089 HG22 :: 1.089 HG23 :: 1.089 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 122.862 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.38 C 0.25 A 0.15 M 0.06 K 0.05 P 0.05 R 0.01 C Shift Assignments>> C :: 174.823 CA :: 50.255 CB :: 23.410 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.024 HA :: 4.728 HB1 :: 1.289 HB2 :: 1.289 HB3 :: 1.289 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.660 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.R9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.34 K 0.13 G 0.08 C Shift Assignments>> C :: 176.278 CA :: 55.062 CB :: 31.466 CG :: 27.489 CD :: 43.470 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 :: 8.375 HA :: 4.388 HB2 :: 1.635 HB3 :: 1.478 HG2 :: 1.565 HD2 :: 3.055 HD3 :: 3.055 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 :: 121.635 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.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.8 C 0.19 C Shift Assignments>> C :: 176.756 CA :: 62.860 CB :: 38.455 CG1 :: 29.438 CG2 :: 17.023 CD1 :: 14.237 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 :: 8.273 HA :: 3.531 HB :: 1.607 HG12 :: 0.970 HG13 :: 1.532 HG21 :: 0.986 HG22 :: 0.986 HG23 :: 0.986 HD11 :: 0.892 HD12 :: 0.892 HD13 :: 0.892 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 :: 123.409 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 173.697 CA :: 44.790 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.595 HA2 :: 4.289 HA3 :: 3.406 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.638 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E12 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.99 C Shift Assignments>> C :: 181.095 CA :: 53.941 CB :: 29.952 CG :: 50.278(S) 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 :: 7.725 HA :: 4.716 HB2 :: 2.035 HB3 :: 2.139 HG2 :: 3.715(A) HG3 :: 3.832(A) 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 :: 121.010 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 176.798 CA :: 62.001 CB :: 32.939 CG :: 26.840 CD :: 50.291 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 :: 4.695 HB2 :: 2.352 HB3 :: 1.784 HG2 :: 2.061 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.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 G 0.25 L 0.14 C Shift Assignments>> C :: 173.410 CA :: 54.216 CB :: 47.317 CG :: 27.334 CD1 :: 25.995 CD2 :: 25.995 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 :: 8.622 HA :: 4.527 HB2 :: 1.414 HB3 :: 1.142 HG :: 1.029 HD11 :: 0.442 HD12 :: 0.442 HD13 :: 0.442 HD21 :: 0.751 HD22 :: 0.751 HD23 :: 0.751 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.157 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 C Shift Assignments>> C :: 175.411 CA :: 60.739 CB :: 33.515 CG1 :: 21.688 CG2 :: 21.793 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 :: 8.159 HA :: 4.965 HB :: 1.844 HG11 :: 0.762 HG12 :: 0.762 HG13 :: 0.762 HG21 :: 0.915 HG22 :: 0.915 HG23 :: 0.915 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 :: 125.012 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 L 0.24 C 0.11 A 0.09 HN Overlap>> 1.C18 1.C18 C Shift Assignments>> C :: 175.620 CA :: 52.258 CB :: 44.657 CG :: 25.255 CD1 :: 25.418 CD2 :: 22.673 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 :: 8.966 HA :: 4.478 HB2 :: 0.723 HB3 :: 1.264 HG :: 1.141 HD11 :: -0.061 HD12 :: -0.061 HD13 :: -0.061 HD21 :: 0.064 HD22 :: 0.064 HD23 :: 0.064 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 :: 127.115 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 R 0.28 M 0.03 G 0.01 HN Overlap>> 1.Q4 1.Q4 C Shift Assignments>> C :: 177.823 CA :: 56.728 CB :: 33.609 CG :: 29.032 CD :: 24.960 CE :: 41.966 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 :: 8.479 HA :: 4.442 HB2 :: 1.733 HB3 :: 1.691 HG2 :: 1.705 HG3 :: 1.705 HD2 :: 1.502 HD3 :: 1.439 HE2 :: 3.019 HE3 :: 3.019 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 :: 122.051 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.29 L 0.26 G 0.15 C 0.14 F 0.04 D 0.03 Y 0.03 K 0.02 HN Overlap>> 1.L16 1.L16 C Shift Assignments>> C :: 173.713 CA :: 56.461 CB :: 44.031 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.035 HA :: 4.702 HB2 :: 2.784 HB3 :: 2.945 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 127.106 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.21 M 0.01 C Shift Assignments>> C :: 176.753 CA :: 58.522 CB :: 31.967 CG :: 25.460 CD :: 29.104 CE :: 41.966 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 :: 7.764 HA :: 3.876 HB2 :: 1.658 HB3 :: 1.596 HG2 :: 1.486 HG3 :: 1.384 HD2 :: 1.735 HE2 :: 3.081 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 :: 126.757 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 L 0.14 C 0.09 R 0.08 F 0.01 C Shift Assignments>> C :: 174.029 CA :: 44.901 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.718 HA2 :: 3.964 HA3 :: 3.608 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.882 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.09 C 0.01 C Shift Assignments>> C :: 175.765 CA :: 49.871 CB :: 17.899 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.490 HA :: 4.331 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 :: 122.559 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.223 CA :: 63.010 CB :: 32.739 CG :: 27.749 CD :: 51.005 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 :: 4.571 HB2 :: 2.544 HB3 :: 2.111 HG2 :: 2.118 HG3 :: 2.322 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.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.19 M 0.01 C Shift Assignments>> C :: 175.740 CA :: 58.048 CB :: 33.223 CG :: 25.346 CD :: 29.113 CE :: 42.041 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 :: 8.678 HA :: 4.156 HB2 :: 1.914 HB3 :: 1.811 HG2 :: 1.428 HD2 :: 1.502 HE2 :: 3.050 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.568 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.33 R 0.09 M 0.02 G 0.01 C Shift Assignments>> C :: 172.947 CA :: 53.058 CB :: 33.756 CG :: 24.602 CD :: 29.104 CE :: 41.966 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 :: 7.539 HA :: 4.682 HB2 :: 1.721 HB3 :: 1.683 HG2 :: 1.384 HD2 :: 1.721 HE2 :: 3.003 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 :: 116.683 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.P25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.P26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.26 M 0.25 Q 0.21 K 0.17 E 0.04 R 0.03 C Shift Assignments>> C :: 175.124 CA :: 55.097 CB :: 30.597 CG :: 32.767 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>> HA :: 4.469 HB2 :: 1.837 HG2 :: 2.208 HG3 :: 2.204 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) FLAG polypeptide(L) 1.R28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.31 G 0.12 K 0.07 L 0.07 C Shift Assignments>> C :: 173.616 CA :: 55.293 CB :: 29.528 CG :: 26.733 CD :: 43.697 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 :: 9.197 HA :: 4.563 HB2 :: 1.852 HG2 :: 1.623 HD2 :: 3.194 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 125.847 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.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 C 0.25 L 0.16 R 0.09 C Shift Assignments>> C :: 174.822 CA :: 53.982 CB :: 45.004 CG :: 28.682 CD1 :: 25.846 CD2 :: 25.846 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.840 HA :: 5.293 HB2 :: 1.592 HG :: 0.924 HD11 :: 0.894 HD12 :: 0.894 HD13 :: 0.894 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 :: 121.526 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 E 0.07 M 0.07 C Shift Assignments>> C :: 174.548 CA :: 55.984 CB :: 34.237 CG :: 37.577 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 :: 8.436 HA :: 4.751 HB2 :: 1.954 HG2 :: 2.009 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.707 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.W31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 W 0.33 C Shift Assignments>> C :: 175.196 CA :: 56.719 CB :: 32.520 CG :: 112.628 CD1 :: 126.313 CE3 :: 121.040 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 :: 9.247 HA :: 5.531 HB2 :: 3.014 HD1 :: 6.896 HE1 :: 10.632 HE3 :: 7.575 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 :: 126.257 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 G 0.29 R 0.25 K 0.01 M 0.01 C Shift Assignments>> C :: 174.650 CA :: 54.939 CB :: 36.918 CG :: 25.174 CD :: 29.604 CE :: 44.324 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 :: 9.815 HA :: 5.595 HB2 :: 1.670 HB3 :: 1.853 HG2 :: 0.954 HD2 :: 1.267 HD3 :: 1.423 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 :: 120.109 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.5 L 0.2 C 0.18 R 0.09 C Shift Assignments>> C :: 174.838 CA :: 54.278 CB :: 44.943 CG :: 25.418 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 :: 9.317 HA :: 5.301 HB2 :: 1.097 HB3 :: 1.397 HG :: 0.733 HD21 :: 0.715 HD22 :: 0.715 HD23 :: 0.715 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.239 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.3 N 0.25 D 0.13 C 0.06 L 0.05 M 0.04 P 0.02 R 0.02 Q 0.02 K 0.01 W 0.01 Y 0.01 F 0.01 C Shift Assignments>> CA :: 52.255 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 :: 8.370 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.691 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.56 T 0.42 C Shift Assignments>> C :: 175.688 CA :: 59.029 CB :: 72.604 CG2 :: 22.682 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> HA :: 5.137 HB :: 4.545 HG21 :: 0.559 HG22 :: 0.559 HG23 :: 0.559 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) FLAG polypeptide(L) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 C 0.23 P 0.03 L 0.03 A 0.02 C Shift Assignments>> C :: 175.396 CA :: 47.446 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.119 HA2 :: 4.054 HA3 :: 4.093 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.301 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 C 0.18 M 0.17 R 0.11 W 0.11 Q 0.08 E 0.08 V 0.03 C Shift Assignments>> CA :: 57.082 CB :: 32.380 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 :: 8.219 HB2 :: 1.592 HB3 :: 1.814 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.935 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.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.9 C 0.09 C Shift Assignments>> CA :: 61.154 CB :: 70.217 CG2 :: 21.793 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> HA :: 4.556 HB :: 4.310 HG21 :: 1.006 HG22 :: 1.006 HG23 :: 1.006 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) FLAG polypeptide(L) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.36 C 0.36 I 0.11 K 0.09 Q 0.02 M 0.02 C Shift Assignments>> C :: 175.252 CA :: 57.356 CB :: 29.157 CG :: 36.584 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>> HA :: 4.153 HB2 :: 2.110 HB3 :: 1.983 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) FLAG polypeptide(L) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.14 C 0.02 C Shift Assignments>> C :: 176.636 CA :: 51.729 CB :: 19.620 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.892 HA :: 4.083 HB1 :: 1.487 HB2 :: 1.487 HB3 :: 1.487 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.452 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.W41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 W 0.47 C Shift Assignments>> C :: 176.800 CA :: 58.270 CB :: 29.459 CG :: 112.049 CD1 :: 127.908 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 :: 7.984 HA :: 4.160 HB2 :: 2.882 HB3 :: 3.142 HD1 :: 7.401 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 :: 119.380 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.K42 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.37 R 0.31 K 0.2 G 0.1 C Shift Assignments>> C :: 174.656 CA :: 54.047 CB :: 33.024 CD :: 27.746 CE :: 43.340 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.364 HA :: 4.821 HB2 :: 1.803 HD2 :: 0.290(A) HE2 :: 3.141 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 :: 125.847 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 C 0.43 C Shift Assignments>> C :: 175.814 CA :: 60.236 CB :: 33.709 CG1 :: 21.793 CG2 :: 20.757 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 :: 9.242 HA :: 5.226 HB :: 1.892 HG11 :: 0.658 HG12 :: 0.658 HG13 :: 0.658 HG21 :: 0.746 HG22 :: 0.746 HG23 :: 0.746 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 :: 120.183 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.58 C 0.21 G 0.16 A 0.02 R 0.01 C Shift Assignments>> C :: 175.872 CA :: 54.042 CB :: 43.722 CG :: 26.582 CD1 :: 23.592 CD2 :: 23.864 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> HA :: 4.686 HB2 :: 1.565 HD11 :: 0.659 HD12 :: 0.659 HD13 :: 0.659 HD21 :: 0.694 HD22 :: 0.694 HD23 :: 0.694 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) FLAG polypeptide(L) 1.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.842 CA :: 55.809 CB :: 64.408 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.796 HA :: 5.167 HB2 :: 3.989 HB3 :: 4.158 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 :: 118.434 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.11 I 0.01 R 0.01 C Shift Assignments>> C :: 177.017 CA :: 64.608 CB :: 32.134 CG :: 27.892 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 :: 4.400 HB2 :: 2.481 HB3 :: 2.117 HG2 :: 2.100 HG3 :: 2.270 HD2 :: 3.559 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.Q47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.25 C 0.25 K 0.24 E 0.12 R 0.06 M 0.04 I 0.01 C Shift Assignments>> C :: 176.669 CA :: 56.656 CB :: 28.733 CG :: 33.978 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.296 HA :: 4.379 HB2 :: 2.197 HB3 :: 2.066 HG2 :: 2.421 HG3 :: 2.421 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 :: 116.993 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 174.574 CA :: 45.592 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.119 HA2 :: 4.158 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.026 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 174.933 CA :: 45.110 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.155 HA2 :: 4.246 HA3 :: 3.984 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.932 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.67 L 0.13 C 0.09 R 0.07 F 0.01 C Shift Assignments>> C :: 173.437 CA :: 44.998 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.514 HA2 :: 4.225 HA3 :: 4.069 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.916 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.P51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.43 P 0.42 C 0.06 I 0.04 W 0.01 C Shift Assignments>> C :: 178.414 CA :: 64.324 CB :: 32.178 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 :: 4.365 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.W52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 W 0.17 C Shift Assignments>> C :: 176.907 CA :: 59.360 CB :: 28.059 CG :: 113.855 CD1 :: 126.477 CE3 :: 120.464 CZ2 :: 116.238 CZ3 :: 121.592 CH2 :: 125.400 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 :: 8.571 HA :: 4.360 HB2 :: 3.494 HB3 :: 3.273 HD1 :: 7.361 HE3 :: 7.414 HZ2 :: 7.512 HZ3 :: 6.787 HH2 :: 7.010 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 :: 118.336 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.D53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 Y 0.18 C 0.15 L 0.12 K 0.12 D 0.11 I 0.03 N 0.02 R 0.01 C Shift Assignments>> C :: 176.480 CA :: 57.046 CB :: 40.621 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.943 HA :: 4.404 HB2 :: 2.790 HB3 :: 2.660 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.404 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.902 CA :: 59.304 CB :: 63.745 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.746 HA :: 4.236 HB2 :: 3.868 HB3 :: 3.848 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 :: 111.200 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.78 C 0.21 C Shift Assignments>> C :: 174.779 CA :: 63.282 CB :: 33.858 CG1 :: 20.221 CG2 :: 20.214 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 :: 7.817 HA :: 3.978 HB :: 1.924 HG11 :: 0.615 HG12 :: 0.615 HG13 :: 0.615 HG21 :: 0.626 HG22 :: 0.626 HG23 :: 0.626 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 :: 119.896 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.14 C 0.05 L 0.05 C Shift Assignments>> C :: 174.188 CA :: 51.681 CB :: 20.705 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.296 HA :: 4.986 HB1 :: 1.178 HB2 :: 1.178 HB3 :: 1.178 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.896 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.R57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 G 0.23 R 0.17 K 0.07 C Shift Assignments>> C :: 173.977 CA :: 54.001 CB :: 34.221 CG :: 26.907 CD :: 43.795 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 :: 8.988 HA :: 4.727 HB2 :: 1.868 HB3 :: 1.814 HG2 :: 1.614 HG3 :: 1.609 HD2 :: 3.162 HD3 :: 3.158 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 :: 119.060 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.V58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 C Shift Assignments>> C :: 176.794 CA :: 62.287 CB :: 31.908 CG1 :: 21.967 CG2 :: 22.829 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 :: 8.699 HA :: 4.354 HB :: 1.923 HG11 :: 1.137 HG12 :: 1.137 HG13 :: 1.137 HG21 :: 0.876 HG22 :: 0.876 HG23 :: 0.876 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 :: 124.094 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.28 D 0.25 C 0.14 Y 0.1 F 0.09 L 0.07 K 0.01 C Shift Assignments>> C :: 177.428 CA :: 54.001 CB :: 39.512 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 :: 9.387 HA :: 4.537 HB2 :: 1.527 HB3 :: 1.931 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 :: 129.545 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.08 C Shift Assignments>> C :: 176.092 CA :: 65.602 CB :: 31.753 CG :: 27.702 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 :: 4.385 HB2 :: 2.406 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.N61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 C 0.25 D 0.05 Y 0.04 E 0.03 M 0.03 F 0.02 C Shift Assignments>> C :: 176.412 CA :: 52.012 CB :: 37.201 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 :: 7.368 HA :: 4.609 HB2 :: 3.203 HB3 :: 2.787 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 :: 110.173 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 172.855 CA :: 45.715 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.619 HA2 :: 4.104 HA3 :: 3.480 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.088 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.059 CA :: 59.304 CB :: 63.697 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.862 HA :: 4.825 HB2 :: 3.718 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 :: 115.459 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L64 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.71 C 0.23 A 0.02 G 0.01 R 0.01 C Shift Assignments>> C :: 174.163 CA :: 53.670 CB :: 42.005 CG :: 26.970 CD1 :: 23.733 CD2 :: 23.733 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 :: 8.871 HA :: 4.313 HB2 :: 0.462(S) HB3 :: -1.077(S) HG :: 0.314(S) HD11 :: 0.215 HD12 :: 0.215 HD13 :: 0.215 HD21 :: 0.126 HD22 :: 0.126 HD23 :: 0.126 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 :: 123.996 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.17 R 0.16 K 0.13 C 0.1 F 0.05 Y 0.03 N 0.02 G 0.01 C Shift Assignments>> C :: 173.222 CA :: 54.333 CB :: 42.577 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 :: 9.085 HA :: 5.345 HB2 :: 2.895 HB3 :: 2.738 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 :: 126.569 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 L 0.33 R 0.24 K 0.03 G 0.03 A 0.01 C Shift Assignments>> CA :: 52.012 CB :: 42.028 CG :: 29.032 CD1 :: 24.602 CD2 :: 25.960 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 :: 8.845 HA :: 5.331 HB2 :: 1.332 HB3 :: 1.397 HG :: 1.658 HD11 :: 0.486 HD12 :: 0.486 HD13 :: 0.486 HD21 :: 0.783 HD22 :: 0.783 HD23 :: 0.783 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 :: 130.274 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 176.481 CA :: 63.945 CB :: 32.213 CG :: 26.905 CD :: 50.397 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 :: 3.424 HB2 :: 3.107 HB3 :: 2.070 HG2 :: 1.371 HG3 :: 1.744 HD2 :: 3.362 HD3 :: 3.126 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.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.14 C 0.02 C Shift Assignments>> C :: 175.133 CA :: 51.681 CB :: 18.954 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.481 HA :: 3.613 HB1 :: 1.009 HB2 :: 1.009 HB3 :: 1.009 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 116.280 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.8 C 0.19 C Shift Assignments>> C :: 176.226 CA :: 64.276 CB :: 31.904 CG1 :: 23.510 CG2 :: 22.908 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 :: 8.148 HA :: 3.707 HB :: 1.984 HG11 :: 0.760 HG12 :: 0.760 HG13 :: 0.760 HG21 :: 0.892 HG22 :: 0.892 HG23 :: 0.892 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 :: 125.462 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 L 0.27 G 0.1 C 0.08 D 0.04 F 0.04 K 0.03 Y 0.02 C Shift Assignments>> C :: 174.356 CA :: 43.542 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.965 HA2 :: 4.675 HA3 :: 3.736 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.214 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 177.874 CA :: 63.945 CB :: 38.418 CG1 :: 28.529 CG2 :: 17.875 CD1 :: 13.912 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 :: 8.693 HA :: 3.841 HB :: 1.810 HG12 :: 1.267 HG13 :: 1.449 HG21 :: 1.346 HG22 :: 1.346 HG23 :: 1.346 HD11 :: 0.885 HD12 :: 0.885 HD13 :: 0.885 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.142 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Q72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Q 0.24 K 0.23 E 0.15 R 0.05 M 0.02 I 0.02 C Shift Assignments>> C :: 175.122 CA :: 57.371 CB :: 28.523 CG :: 34.296 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 :: 8.756 HA :: 4.266 HB2 :: 1.710 HB3 :: 1.944 HG2 :: 2.202 HG3 :: 2.064 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 :: 117.106 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 K 0.2 D 0.15 R 0.11 C 0.1 F 0.09 Y 0.07 N 0.02 C Shift Assignments>> C :: 173.131 CA :: 55.705 CB :: 41.949 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.870 HA :: 4.721 HB2 :: 2.842 HB3 :: 2.739 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 :: 116.673 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.37 I 0.12 M 0.06 K 0.02 C Shift Assignments>> C :: 177.451 CA :: 57.650 CB :: 30.544 CG :: 37.363 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 :: 6.733 HA :: 4.081 HB2 :: 2.208 HB3 :: 2.001 HG2 :: 2.890 HG3 :: 2.890 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 :: 113.295 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> C :: 171.232 CA :: 45.044 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.270 HA2 :: 4.713 HA3 :: 3.888 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.833 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.I76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.41 C Shift Assignments>> C :: 173.990 CA :: 59.250 CB :: 40.324 CG1 :: 26.980 CG2 :: 18.812 CD1 :: 12.808 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 :: 7.954 HA :: 5.326 HB :: 1.695 HG12 :: 1.299 HG21 :: 1.268 HG22 :: 1.268 HG23 :: 1.268 HD11 :: 0.955 HD12 :: 0.955 HD13 :: 0.955 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 :: 121.117 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.F77 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 G 0.37 Y 0.12 C Shift Assignments>> C :: 175.005 CA :: 56.607 CB :: 43.758 CG :: 152.844(A) Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.261 HA :: 5.355 HB2 :: 3.051 HB3 :: 3.248 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.717 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R78 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.6 G 0.31 K 0.04 R 0.03 C Shift Assignments>> C :: 174.600 CA :: 54.407 CB :: 35.283 CD :: 43.987 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 :: 9.956 HA :: 5.719(S) HB2 :: 1.840 HB3 :: 1.988 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.452 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.C79 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.72 C 0.21 L 0.05 C Shift Assignments>> C :: 173.281 CA :: 52.748 CB :: 47.116 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.701 HA :: 5.144 HB2 :: 1.175(S) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 122.460 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.Q80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.34 C 0.29 Q 0.19 E 0.1 K 0.05 C Shift Assignments>> C :: 173.544 CA :: 54.986 CB :: 31.620 CG :: 33.920 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 :: 8.462 HA :: 4.873 HB2 :: 1.899 HB3 :: 1.931 HG2 :: 2.064 HG3 :: 2.064 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 :: 127.702 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.A81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 A 0.32 C 0.19 M 0.1 K 0.03 C Shift Assignments>> C :: 175.856 CA :: 50.710 CB :: 22.726 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.714 HA :: 5.078 HB1 :: 1.222 HB2 :: 1.222 HB3 :: 1.222 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.292 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.M82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 M 0.38 A 0.15 C Shift Assignments>> C :: 175.835 CA :: 54.484 CB :: 34.428 CG :: 32.011 CE :: 21.778 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 :: 8.120 HA :: 5.005 HB2 :: 1.986 HG2 :: 2.435 HG3 :: 2.435 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 :: 119.788 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.N83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.25 C 0.13 L 0.05 F 0.04 Y 0.04 C Shift Assignments>> C :: 177.241 CA :: 51.537 CB :: 39.660 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 :: 8.467 HA :: 4.872 HB2 :: 2.999 HB3 :: 3.416 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 :: 122.960 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.R84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.44 C 0.35 K 0.1 G 0.06 L 0.02 C Shift Assignments>> C :: 176.607 CA :: 58.725 CB :: 29.675 CG :: 26.988 CD :: 43.175 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>> HA :: 4.162 HB2 :: 1.918 HG2 :: 1.614 HG3 :: 1.609 HD2 :: 3.238 HD3 :: 3.234 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) FLAG polypeptide(L) 1.N85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.18 C 0.16 Y 0.07 F 0.06 L 0.03 E 0.01 C Shift Assignments>> C :: 175.538 CA :: 53.110 CB :: 38.800 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.992 HA :: 4.822 HB2 :: 2.948 HB3 :: 2.737 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 :: 115.911 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 173.487 CA :: 45.675 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.089 HA2 :: 4.161 HA3 :: 3.746 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.876 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.43 M 0.02 R 0.02 C Shift Assignments>> C :: 175.893 CA :: 55.080 CB :: 33.612 CG :: 24.956 CD :: 28.918 CE :: 40.287 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 :: 7.847 HA :: 4.460 HB2 :: 1.697 HG2 :: 1.304 HG3 :: 1.299 HD2 :: 1.643 HE2 :: 2.969 HE3 :: 2.969 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 :: 120.814 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 E 0.29 M 0.18 I 0.01 C Shift Assignments>> C :: 176.474 CA :: 55.612 CB :: 32.099 CG :: 37.097 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 :: 8.806 HA :: 5.035 HB2 :: 1.910 HG2 :: 1.957 HG3 :: 2.139 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.371 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 173.553 CA :: 62.290 CB :: 70.374 CG2 :: 21.958 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 :: 9.088 HA :: 4.496 HB :: 3.910 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 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 :: 121.535 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 M 0.18 E 0.17 Q 0.13 K 0.13 Y 0.03 N 0.02 W 0.01 R 0.01 V 0.01 F 0.01 C Shift Assignments>> C :: 176.074 CA :: 55.572 CB :: 35.029 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 :: 8.893 HB2 :: 1.592 HB3 :: 1.657 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 :: 127.560 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.95 T 0.04 C Shift Assignments>> CA :: 57.528 CB :: 65.815 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.640 HB2 :: 3.813 HB3 :: 3.619 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.N92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.33 L 0.18 N 0.15 C 0.11 K 0.08 F 0.05 Y 0.04 R 0.03 C Shift Assignments>> C :: 173.241 CA :: 52.604 CB :: 41.356 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> HA :: 5.392 HB2 :: 2.682 HB3 :: 2.579 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) FLAG polypeptide(L) 1.Y93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.52 C 0.46 G 0.01 C Shift Assignments>> C :: 174.497 CA :: 56.933 CB :: 41.838 CG :: 130.518 CD1 :: 133.975 CE1 :: 118.146 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 :: 9.650 HA :: 5.592 HB2 :: 3.141 HB3 :: 2.935 HD1 :: 7.243 HE1 :: 7.124 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 :: 122.673 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.R94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.32 K 0.2 G 0.05 C Shift Assignments>> C :: 174.870 CA :: 54.910 CB :: 31.471 CG :: 27.849 CD :: 43.148 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 :: 9.026 HA :: 5.269 HB2 :: 2.076 HB3 :: 1.622 HG2 :: 1.533 HD2 :: 3.171 HD3 :: 3.168 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 :: 124.717 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.V95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 C 0.3 C Shift Assignments>> C :: 175.765 CA :: 62.212 CB :: 33.801 CG1 :: 22.856 CG2 :: 20.603 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 :: 9.340 HA :: 4.780 HB :: 2.234 HG11 :: 0.595 HG12 :: 0.595 HG13 :: 0.595 HG21 :: 0.545 HG22 :: 0.545 HG23 :: 0.545 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 128.832 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.3 K 0.22 G 0.09 C Shift Assignments>> C :: 174.668 CA :: 54.419 CB :: 33.088 CG :: 27.935 CD :: 43.340 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 :: 8.830 HA :: 4.813 HB2 :: 1.791 HG2 :: 1.670 HD2 :: 3.162 HD3 :: 3.158 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 :: 128.627 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.V97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 175.779 CA :: 60.581 CB :: 33.600 CG1 :: 21.743 CG2 :: 20.567 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 :: 9.296 HA :: 5.075 HB :: 1.897 HG11 :: 0.668 HG12 :: 0.668 HG13 :: 0.668 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 :: 120.601 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Y98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 C Shift Assignments>> C :: 174.135 CA :: 56.938 CB :: 40.344 CG :: 129.928 CD1 :: 133.188 CE1 :: 117.983 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 :: 8.529 HA :: 4.719 HB2 :: 2.924 HB3 :: 2.845 HD1 :: 6.989 HE1 :: 6.696 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 :: 123.979 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.Q99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 M 0.19 K 0.17 E 0.09 R 0.02 C Shift Assignments>> C :: 174.762 CA :: 54.957 CB :: 30.303 CG :: 33.635 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 :: 8.452 HA :: 4.380 HB2 :: 1.983 HB3 :: 1.828 HG2 :: 2.218 HG3 :: 2.218 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 :: 122.249 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 C 0.43 C Shift Assignments>> C :: 173.863 CA :: 58.798 CB :: 38.581 CG1 :: 27.103 CG2 :: 17.171 CD1 :: 13.170 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 :: 8.158 HA :: 4.367 HB :: 1.893 HG12 :: 1.565 HG13 :: 1.174 HG21 :: 1.033 HG22 :: 1.033 HG23 :: 1.033 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 :: 123.798 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.P101 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 95 #Clerical: 0 #Suspicious: 3 #Anomalous: 1 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 95 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 101 #Suspicious: 0 C Shift Results: #Consistent: 399 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 H Shift Results: #Consistent: 546 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 3 N Shift Results: #Consistent: 82 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E12 Typing: Mistyped 1.E12 CG = 50.278(S), Expected = 36.01, Std = 1.5100, ChiSquare = 3.4206e-21 1.E12 HG2 = 3.715(A), Expected = 2.31, Std = 0.2100, ChiSquare = 2.2245e-11 1.E12 HG3 = 3.832(A), Expected = 2.31, Std = 0.2100, ChiSquare = 4.2416e-13 1.K42 HD2 = 0.290(A), Expected = 1.61, Std = 0.2500, ChiSquare = 1.2918e-07 1.L64 HB2 = 0.462(S), Expected = 1.63, Std = 0.3400, ChiSquare = 5.9191e-04 1.L64 HB3 = -1.077(S), Expected = 1.57, Std = 0.3600, ChiSquare = 1.9413e-13 1.L64 HG = 0.314(S), Expected = 1.54, Std = 0.3300, ChiSquare = 2.0308e-04 1.F77 Typing: Mistyped 1.F77 CG = 152.844(A), Expected = 138.35, Std = 1.1200, ChiSquare = 2.6392e-38 1.R78 HA = 5.719(S), Expected = 4.27, Std = 0.4400, ChiSquare = 9.9060e-04 1.C79 HB2 = 1.175(S), Expected = 2.95, Std = 0.4300, ChiSquare = 3.6608e-05