Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.26 M 0.26 Q 0.24 K 0.12 E 0.1 C Shift Assignments>> C :: 171.607 CA :: 55.399 CB :: 33.708 CG :: 30.911 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 :: 4.143 HB2 :: 1.974 HB3 :: 1.974 HG2 :: 2.257 HG3 :: 2.257 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.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 L 0.34 C 0.13 HN Overlap>> 1.E43 1.E43 C Shift Assignments>> C :: 173.913 CA :: 54.245 CB :: 45.155 CD1 :: 24.638 CD2 :: 24.638 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 :: 8.781 HA :: 4.492 HB3 :: 1.478 HD11 :: 0.706 HD12 :: 0.706 HD13 :: 0.706 HD21 :: 0.706 HD22 :: 0.706 HD23 :: 0.706 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 :: 129.002 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 M 0.2 E 0.15 Q 0.12 K 0.12 N 0.03 Y 0.03 H 0.01 C Shift Assignments>> C :: 174.440 CA :: 54.895 CB :: 35.071 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 :: 8.747 HA :: 5.016 HB2 :: 1.492 HB3 :: 1.601 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 :: 126.222 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 L 0.33 C 0.17 HN Overlap>> 1.A40 1.A40 C Shift Assignments>> C :: 176.474 CA :: 53.202 CB :: 44.568 CD1 :: 25.618 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 :: 9.139 HA :: 5.025 HB2 :: 1.218 HB3 :: 1.218 HD11 :: 0.538 HD12 :: 0.538 HD13 :: 0.538 HD21 :: 0.538 HD22 :: 0.538 HD23 :: 0.538 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 :: 125.126 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.39 Q 0.08 M 0.07 C Shift Assignments>> C :: 175.762 CA :: 55.405 CB :: 33.670 CG :: 24.913 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 :: 8.994 HA :: 4.601 HB2 :: 1.629 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 :: 126.259 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 175.370 CA :: 61.080 CB :: 34.109 CG1 :: 20.497 CG2 :: 21.300 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 :: 8.201 HA :: 4.743 HB :: 1.313 HG11 :: 0.578 HG12 :: 0.578 HG13 :: 0.578 HG21 :: 0.669 HG22 :: 0.669 HG23 :: 0.669 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 :: 128.340 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.14 D 0.12 M 0.11 H 0.1 Q 0.08 C 0.08 K 0.08 N 0.06 A 0.05 E 0.05 Y 0.04 S 0.01 C Shift Assignments>> C :: 176.401 CA :: 55.221 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.136 HA :: 4.580 HB2 :: 1.854 HB3 :: 1.854 HG2 :: 2.059 HG3 :: 2.059 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 :: 129.833 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.14 C 0.09 C Shift Assignments>> C :: 175.105 CA :: 44.998 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.441 HA2 :: 3.598 HA3 :: 4.543 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.314 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.M9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.13 K 0.12 H 0.12 C 0.11 M 0.11 E 0.09 L 0.08 Y 0.08 S 0.05 D 0.04 N 0.01 A 0.01 C Shift Assignments>> CA :: 56.686 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 :: 8.837 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 :: 121.764 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 10.270 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 118.667 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.C11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.N12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> HD22 :: 7.564 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>> ND2 :: 114.414 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.H13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable C Shift Assignments>> C :: 177.639 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> HA :: 4.196 HB2 :: 3.230 HB3 :: 3.230 HD2 :: 7.162 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) FLAG polypeptide(L) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.29 T 0.26 P 0.22 S 0.14 C 0.03 Y 0.02 C Shift Assignments>> C :: 177.282 CA :: 62.695 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.534 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 :: 124.626 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 C Shift Assignments>> C :: 180.207 CA :: 66.009 CG1 :: 20.694 CG2 :: 23.725 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 6.960 HA :: 3.253 HB :: 2.192 HG11 :: 0.664 HG12 :: 0.664 HG13 :: 0.664 HG21 :: 0.910 HG22 :: 0.910 HG23 :: 0.910 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 :: 119.560 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.M16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 K 0.18 M 0.15 E 0.13 H 0.11 V 0.09 Q 0.06 C Shift Assignments>> C :: 177.839 CA :: 58.308 CB :: 31.973 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 :: 8.003 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 :: 123.233 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.34 C 0.03 C Shift Assignments>> C :: 180.752 CA :: 55.315 CB :: 18.064 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.988 HA :: 3.941 HB1 :: 1.526 HB2 :: 1.526 HB3 :: 1.526 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.668 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 176.979 CA :: 67.269 CB :: 31.998 CG1 :: 24.044 CG2 :: 21.408 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.206 HA :: 3.145 HG11 :: 0.323 HG12 :: 0.323 HG13 :: 0.323 HG21 :: 0.584 HG22 :: 0.584 HG23 :: 0.584 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 :: 120.754 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.63 T 0.27 S 0.05 P 0.02 C 0.01 C Shift Assignments>> C :: 175.196 CA :: 68.246 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 :: 8.021 HG21 :: 0.957 HG22 :: 0.957 HG23 :: 0.957 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 :: 117.760 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 V 0.19 K 0.15 M 0.11 E 0.1 H 0.07 Q 0.05 P 0.02 C Shift Assignments>> C :: 178.442 CA :: 59.495 CB :: 32.243 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 :: 7.922 HA :: 3.624 HB2 :: 1.671 HB3 :: 1.671 HG2 :: 1.214 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 :: 121.283 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.4 C 0.03 HN Overlap>> 1.A54 1.A54 C Shift Assignments>> C :: 180.065 CA :: 55.035 CB :: 18.199 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.575 HA :: 3.928 HB1 :: 1.220 HB2 :: 1.220 HB3 :: 1.220 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.803 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.3 K 0.2 G 0.05 C Shift Assignments>> C :: 178.251 CA :: 57.459 CB :: 42.982 CD1 :: 26.459 CD2 :: 24.972 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 :: 7.722 HA :: 3.831 HD11 :: 0.293 HD12 :: 0.293 HD13 :: 0.293 HD21 :: 0.576 HD22 :: 0.576 HD23 :: 0.576 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.546 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 K 0.18 M 0.15 E 0.11 V 0.11 H 0.1 Q 0.07 C Shift Assignments>> C :: 177.220 CA :: 58.576 CB :: 32.209 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 :: 7.829 HA :: 3.611 HB2 :: 1.607 HB3 :: 1.607 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 :: 116.546 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 0.43 C 0.4 Q 0.07 M 0.06 V 0.01 C Shift Assignments>> C :: 176.766 CA :: 56.443 CB :: 32.795 CG :: 24.964 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 6.829 HA :: 4.043 HB2 :: 1.734 HB3 :: 1.734 HG2 :: 1.435 HG3 :: 1.435 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 :: 116.648 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.46 V 0.45 C 0.04 M 0.03 C Shift Assignments>> C :: 174.411 CA :: 61.063 CG1 :: 21.071 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 :: 7.307 HB :: 2.038 HG11 :: 0.895 HG12 :: 0.895 HG13 :: 0.895 HG21 :: 0.895 HG22 :: 0.895 HG23 :: 0.895 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 127.007 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.47 V 0.43 C 0.07 C Shift Assignments>> C :: 176.745 CA :: 64.026 CB :: 32.031 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 :: 4.079 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.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.19 C 0.11 D 0.01 Y 0.01 C Shift Assignments>> C :: 175.229 CA :: 44.752 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.343 HA2 :: 3.330 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 :: 112.588 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.23 C Shift Assignments>> C :: 176.091 CA :: 65.122 CB :: 31.829 CG1 :: 22.405 CG2 :: 24.889 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 :: 7.425 HA :: 3.558 HB :: 1.937 HG11 :: 0.541 HG12 :: 0.541 HG13 :: 0.541 HG21 :: 0.724 HG22 :: 0.724 HG23 :: 0.724 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.095 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.31 M 0.23 Q 0.05 K 0.02 C Shift Assignments>> C :: 176.307 CA :: 56.509 CB :: 31.726 CG :: 35.853 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.969 HA :: 4.335 HG2 :: 2.122 HG3 :: 2.122 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 :: 130.149 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.28 M 0.12 Y 0.1 K 0.06 N 0.06 Q 0.02 HN Overlap>> 1.L51 1.L51 C Shift Assignments>> C :: 173.810 CA :: 55.868 CB :: 36.166 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 :: 7.488 HA :: 4.384 HB2 :: 1.604 HB3 :: 1.604 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 :: 120.072 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 V 0.3 M 0.07 K 0.03 C Shift Assignments>> C :: 173.941 CA :: 60.165 CB :: 35.416 CG1 :: 22.352 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 :: 8.340 HA :: 4.908 HB :: 1.694 HG11 :: 0.702 HG12 :: 0.702 HG13 :: 0.702 HG21 :: 0.702 HG22 :: 0.702 HG23 :: 0.702 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.095 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 K 0.21 C 0.21 Q 0.17 H 0.08 E 0.05 V 0.01 C Shift Assignments>> C :: 174.880 CA :: 55.531 CB :: 32.936 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 :: 8.532 HA :: 4.470 HB2 :: 1.775 HB3 :: 1.775 HG2 :: 1.946 HG3 :: 1.946 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 :: 127.499 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.32 M 0.04 K 0.02 C Shift Assignments>> CA :: 61.471 CB :: 33.214 CG1 :: 22.262 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 :: 8.700 HA :: 4.444 HG11 :: 0.566 HG12 :: 0.566 HG13 :: 0.566 HG21 :: 0.566 HG22 :: 0.566 HG23 :: 0.566 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 :: 128.447 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.561 CA :: 55.087 CB :: 64.207 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.489 HA :: 4.681 HB2 :: 3.594 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 :: 121.975 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.39 K 0.05 C Shift Assignments>> C :: 178.516 CA :: 57.854 CB :: 41.682 CD1 :: 23.367 CD2 :: 25.174 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 :: 8.950 HA :: 3.774 HB2 :: 1.620 HB3 :: 1.620 HD11 :: 0.470 HD12 :: 0.470 HD13 :: 0.470 HD21 :: 0.569 HD22 :: 0.569 HD23 :: 0.569 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 133.515 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.2 K 0.16 Q 0.14 H 0.13 V 0.05 M 0.02 L 0.01 C Shift Assignments>> C :: 178.477 CA :: 59.779 CB :: 29.145 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 :: 8.644 HA :: 3.749 HB2 :: 1.798 HB3 :: 1.798 HG2 :: 2.117 HG3 :: 2.117 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 :: 119.966 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 Q 0.12 M 0.05 C Shift Assignments>> C :: 177.139 CA :: 55.697 CB :: 33.268 CG :: 25.383 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 :: 7.607 HA :: 4.114 HB2 :: 1.240 HB3 :: 1.682 HG2 :: 1.173 HG3 :: 1.173 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 :: 115.524 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 C 0.19 L 0.03 A 0.01 C Shift Assignments>> C :: 173.856 CA :: 47.114 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.685 HA2 :: 3.475 HA3 :: 3.826 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.294 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 N 0.18 E 0.15 M 0.15 K 0.06 Y 0.05 Q 0.03 C Shift Assignments>> CA :: 53.748 CG :: 35.876 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 :: 7.095 HA :: 5.312 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 :: 116.782 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.35 L 0.26 C 0.24 M 0.07 G 0.02 K 0.02 P 0.01 HN Overlap>> 1.L4 1.L4 C Shift Assignments>> C :: 174.173 CA :: 49.726 CB :: 22.779 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.139 HA :: 5.048 HB1 :: 0.895 HB2 :: 0.895 HB3 :: 0.895 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.042 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 C 0.16 G 0.12 C Shift Assignments>> C :: 176.433 CA :: 53.663 CB :: 43.330 CD1 :: 24.638 CD2 :: 24.638 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 :: 8.876 HA :: 4.927 HB2 :: 1.488 HB3 :: 1.488 HD11 :: 0.712 HD12 :: 0.712 HD13 :: 0.712 HD21 :: 0.712 HD22 :: 0.712 HD23 :: 0.712 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 :: 125.931 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.48 C 0.43 M 0.06 C Shift Assignments>> C :: 175.036 CA :: 60.997 CB :: 34.959 CG1 :: 21.364 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 :: 8.971 HA :: 4.664 HG11 :: 0.696 HG12 :: 0.696 HG13 :: 0.696 HG21 :: 0.696 HG22 :: 0.696 HG23 :: 0.696 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 :: 125.467 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.26 C 0.22 K 0.18 H 0.14 Q 0.08 E 0.07 V 0.01 HN Overlap>> 1.L2 1.L2 C Shift Assignments>> C :: 175.671 CA :: 54.448 CB :: 32.194 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 :: 8.787 HA :: 4.755 HB2 :: 2.004 HB3 :: 2.004 HG2 :: 2.068 HG3 :: 2.068 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 :: 129.062 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 G 0.34 C 0.14 D 0.05 Y 0.03 K 0.02 C Shift Assignments>> C :: 173.649 CA :: 43.967 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.824 HA2 :: 3.817 HA3 :: 4.983 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.627 Ave N Shift Values>> N :: 109.91(4.29) 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>> C :: 174.007 CA :: 60.787 CB :: 68.511 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 :: 8.270 HA :: 4.309 HB :: 4.338 HG21 :: 0.991 HG22 :: 0.991 HG23 :: 0.991 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.450 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 0.68 M 0.13 L 0.1 C 0.07 C Shift Assignments>> C :: 176.160 CA :: 51.282 CB :: 21.311 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.114 HA :: 4.165 HB1 :: 0.960 HB2 :: 0.960 HB3 :: 0.960 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.121 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.21 C 0.15 N 0.14 K 0.07 G 0.02 Y 0.02 C Shift Assignments>> CA :: 51.309 CB :: 42.002 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 :: 8.373 HB2 :: 2.564 HB3 :: 2.564 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 :: 124.142 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.56 P 0.37 C 0.05 C Shift Assignments>> C :: 178.193 CA :: 65.323 CB :: 32.408 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 :: 3.857 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.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.15 V 0.15 K 0.13 M 0.11 H 0.11 Q 0.06 P 0.01 C Shift Assignments>> C :: 179.346 CA :: 59.291 CB :: 31.571 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 :: 7.996 HA :: 3.814 HB2 :: 1.667 HB3 :: 1.667 HG2 :: 1.396 HG3 :: 1.396 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.181 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.39 C 0.02 C Shift Assignments>> C :: 180.825 CA :: 54.115 CB :: 18.612 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.284 HA :: 4.037 HB1 :: 1.417 HB2 :: 1.417 HB3 :: 1.417 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.716 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.34 L 0.21 HN Overlap>> 1.K30 1.K30 C Shift Assignments>> C :: 177.422 CA :: 57.567 CB :: 41.285 CD1 :: 23.173 CD2 :: 27.165 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 :: 7.403 HA :: 3.845 HB2 :: 0.949 HB3 :: 1.910 HD11 :: 0.538 HD12 :: 0.538 HD13 :: 0.538 HD21 :: 0.603 HD22 :: 0.603 HD23 :: 0.603 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.039 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 T 0.41 C 0.01 C Shift Assignments>> C :: 177.992 CA :: 66.873 CG1 :: 22.707 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 :: 7.453 HA :: 3.125 HB :: 1.921 HG11 :: 0.782 HG12 :: 0.782 HG13 :: 0.782 HG21 :: 0.782 HG22 :: 0.782 HG23 :: 0.782 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.874 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Q53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 K 0.26 Q 0.26 E 0.11 M 0.03 C Shift Assignments>> C :: 177.729 CA :: 58.813 CB :: 28.487 CG :: 33.753 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.755 HA :: 3.908 HB2 :: 1.985 HB3 :: 1.985 HG3 :: 2.421 HE21 :: 6.615 HE22 :: 7.470 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 :: 119.676 NE2 :: 113.584 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.42 C 0.02 HN Overlap>> 1.A21 1.A21 C Shift Assignments>> C :: 180.182 CA :: 54.878 CB :: 18.129 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.569 HA :: 3.914 HB1 :: 1.220 HB2 :: 1.220 HB3 :: 1.220 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.887 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 T 0.29 C 0.06 P 0.04 C Shift Assignments>> C :: 178.277 CA :: 66.606 CG1 :: 24.153 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 :: 7.218 HA :: 3.338 HB :: 1.931 HG11 :: 0.787 HG12 :: 0.787 HG13 :: 0.787 HG21 :: 0.787 HG22 :: 0.787 HG23 :: 0.787 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.814 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E56 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.18 Y 0.15 C 0.14 E 0.1 K 0.07 Q 0.06 H 0.06 V 0.05 T 0.05 M 0.05 L 0.02 C Shift Assignments>> C :: 182.114(A) CA :: 58.965 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 :: 8.305 HA :: 4.510 HB2 :: 1.870 HG2 :: 2.276 HG3 :: 2.534 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 :: 122.928 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.35 K 0.15 Q 0.09 M 0.02 C Shift Assignments>> C :: 177.939 CA :: 58.721 CB :: 29.005 CG :: 35.761 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 :: 8.304 HA :: 3.902 HB2 :: 1.985 HB3 :: 1.985 HG2 :: 2.220 HG3 :: 2.448 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 :: 122.586 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.21 Q 0.2 K 0.18 C 0.15 E 0.13 M 0.05 L 0.03 C Shift Assignments>> C :: 175.858 CA :: 55.325 CB :: 29.185 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 :: 7.099 HA :: 4.212 HB2 :: 1.965 HB3 :: 2.397 HG2 :: 2.225 HG3 :: 2.225 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 :: 117.886 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 L 0.34 C 0.14 D 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 173.501 CA :: 44.183 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.633 HA2 :: 3.388 HA3 :: 3.862 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.193 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Y60 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> C :: 173.323 CA :: 23.573(A) CB :: 39.363 CD1 :: 132.624 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 :: 6.990 HA :: 4.510 HB2 :: 2.149 HB3 :: 3.008 HD1 :: 6.624 HD2 :: 6.624 HE1 :: 6.654 HE2 :: 6.654 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.476 Ave N Shift Values>> N :: 120.79(4.69) SRO Rule Breaks>> (CA > CB : 0.9986) FLAG polypeptide(L) 1.K61 Overall: Anomalous Typing: Suspicious SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 M 0.32 C Shift Assignments>> C :: 175.300 CA :: 22.056(A) CB :: 34.445 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 :: 7.663 HA :: 4.552 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 :: 121.259 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (CA > CB : 1.0000) FLAG polypeptide(L) 1.A62 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 M 0.02 L 0.02 C Shift Assignments>> C :: 175.418 CA :: 17.007(A) CB :: 23.960 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.817 HA :: 5.632 HB1 :: 1.186 HB2 :: 1.186 HB3 :: 1.186 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.539 Ave N Shift Values>> N :: 123.23(3.7) SRO Rule Breaks>> (CA > CB : 0.9995) FLAG polypeptide(L) 1.E63 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.99 C Shift Assignments>> C :: 174.573 CA :: 21.289(A) CB :: 33.446 CG :: 35.881 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 :: 8.201 HA :: 4.465 HB2 :: 1.834 HB3 :: 1.834 HG2 :: 2.075 HG3 :: 2.075 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 :: 118.233 Ave N Shift Values>> N :: 120.68(3.68) SRO Rule Breaks>> (CA > CB : 1.0000) (CA > CG : 1.0000) FLAG polypeptide(L) 1.V64 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.99 C Shift Assignments>> C :: 175.911 CA :: 30.448(A) CB :: 31.947 CG1 :: 21.973 CG2 :: 21.263 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 :: 8.737 HA :: 3.954 HG11 :: 0.791 HG12 :: 0.791 HG13 :: 0.791 HG21 :: 0.847 HG22 :: 0.847 HG23 :: 0.847 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 126.338 Ave N Shift Values>> N :: 121.02(4.96) SRO Rule Breaks>> (CA > CB : 0.9997) FLAG polypeptide(L) 1.L65 Overall: Anomalous Typing: Suspicious SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> C :: 175.334 CA :: 21.296(A) CB :: 42.617 CD1 :: 22.936 CD2 :: 25.179 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 :: 8.602 HA :: 4.389 HB2 :: 1.437 HB3 :: 1.437 HD11 :: 0.729 HD12 :: 0.729 HD13 :: 0.729 HD21 :: 0.742 HD22 :: 0.742 HD23 :: 0.742 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 :: 132.386 Ave N Shift Values>> N :: 121.98(4.07) SRO Rule Breaks>> (CA > CB : 0.9997) (CA > CD1 : 0.9996) (CA > CD2 : 0.9996) FLAG polypeptide(L) 1.A66 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 182.224 CA :: 20.565(A) CB :: 20.206 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.799 HA :: 4.001 HB1 :: 1.185 HB2 :: 1.185 HB3 :: 1.185 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 132.339 Ave N Shift Values>> N :: 123.23(3.7) ########################################################################### Overall Results: #Consistent: 58 #Clerical: 0 #Suspicious: 0 #Anomalous: 3 #Mistyped: 5 #Indeterminable: 0 Typing Results: #Consistent: 55 #Suspicious: 2 #Mistyped: 5 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 60 #Suspicious: 6 C Shift Results: #Consistent: 199 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 8 H Shift Results: #Consistent: 356 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 62 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E56 C = 182.114(A), Expected = 176.93, Std = 2.1100, ChiSquare = 1.4015e-02 1.Y60 Typing: Mistyped 1.Y60 CA = 23.573(A), Expected = 58.02, Std = 2.6400, ChiSquare = 6.5147e-39 1.Y60 SRO Rule Break>> CA > CB : 0.998620689655172 1.K61 Typing: Suspicious 1.K61 CA = 22.056(A), Expected = 56.84, Std = 2.2500, ChiSquare = 6.5046e-54 1.K61 SRO Rule Break>> CA > CB : 1 1.A62 Typing: Mistyped 1.A62 CA = 17.007(A), Expected = 53.16, Std = 2.0600, ChiSquare = 5.9480e-69 1.A62 SRO Rule Break>> CA > CB : 0.999452804377565 1.E63 Typing: Mistyped 1.E63 CA = 21.289(A), Expected = 57.42, Std = 2.1900, ChiSquare = 3.7816e-61 1.E63 SRO Rule Break>> CA > CB : 1 1.E63 SRO Rule Break>> CA > CG : 1 1.V64 Typing: Mistyped 1.V64 CA = 30.448(A), Expected = 62.48, Std = 3.0400, ChiSquare = 5.8428e-26 1.V64 SRO Rule Break>> CA > CB : 0.999680511182109 1.L65 Typing: Suspicious 1.L65 CA = 21.296(A), Expected = 55.65, Std = 2.2100, ChiSquare = 1.7257e-54 1.L65 SRO Rule Break>> CA > CB : 0.999742135121196 1.L65 SRO Rule Break>> CA > CD1 : 0.999638074556641 1.L65 SRO Rule Break>> CA > CD2 : 0.999623210248681 1.A66 Typing: Mistyped 1.A66 CA = 20.565(A), Expected = 53.16, Std = 2.0600, ChiSquare = 2.1659e-56