Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> H 0.15 R 0.14 E 0.13 W 0.13 Q 0.12 C 0.12 K 0.08 M 0.07 I 0.01 C Shift Assignments>> C :: 176.758 CA :: 56.217 CB :: 30.280 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) FLAG polypeptide(L) 1.M8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 C 0.35 Q 0.15 K 0.05 E 0.03 C Shift Assignments>> CA :: 55.916 CB :: 32.723 CG :: 31.992 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 :: 8.443 HA :: 4.463 HB2 :: 2.063 HB3 :: 1.953 HG2 :: 2.496 HG3 :: 2.434 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 122.247 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.380 CA :: 58.244 CB :: 63.941 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.411 HA :: 4.525 HB2 :: 3.87 HB3 :: 3.87 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.888 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.19 K 0.12 C 0.11 N 0.09 F 0.08 Y 0.07 R 0.03 C Shift Assignments>> C :: 176.715 CA :: 54.438 CB :: 41.161 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 :: 8.358 HA :: 4.63 HB2 :: 2.698 HB3 :: 2.698 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.467 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> CA :: 45.282 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.341 HA2 :: 3.941 HA3 :: 3.941 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.752 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.H12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.15 R 0.15 C 0.13 W 0.12 E 0.12 Q 0.11 M 0.1 K 0.07 C Shift Assignments>> CA :: 55.992 CB :: 30.676 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.325 HA :: 4.686 HB2 :: 3.23 HB3 :: 3.153 HD2 :: 7.117 HE1 :: 8.168 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.880 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.22 C 0.14 Y 0.08 F 0.07 L 0.05 HN Overlap>> 1.V133 1.V133 C Shift Assignments>> C :: 175.691 CA :: 53.231 CB :: 39.158 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 :: 8.492 HA :: 4.766 HB2 :: 2.818 HB3 :: 2.818 HD21 :: 7.665 HD22 :: 7.013 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 :: 119.553 ND2 :: 113.231 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> CA :: 45.649 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.684 HA2 :: 4.068 HA3 :: 4.068 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.090 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.29 R 0.15 G 0.04 A 0.01 C Shift Assignments>> C :: 178.370 CA :: 56.230 CB :: 42.910 CG :: 27.421 CD1 :: 25.374 CD2 :: 22.8 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 :: 8.450 HA :: 4.161 HB2 :: 1.812 HB3 :: 1.535 HG :: 1.716 HD11 :: 0.986 HD12 :: 0.986 HD13 :: 0.986 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.493 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.77 C 0.16 L 0.04 C Shift Assignments>> C :: 173.756 CA :: 46.881 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.858 HA2 :: 3.14 HA3 :: 2.168(S) Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.149 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.32 R 0.23 M 0.02 C Shift Assignments>> C :: 175.047 CA :: 56.560 CB :: 30.108 CG :: 25.583 CD :: 30.108 CE :: 41.406 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 :: 7.831 HA :: 3.734 HB2 :: 2 HB3 :: 2 HG2 :: 1.664 HG3 :: 1.457 HD2 :: 1.927 HD3 :: 1.927 HE2 :: 2.974 HE3 :: 2.974 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 :: 111.334 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.15 C 0.09 R 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 174.81 CA :: 44.848 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.057 HA2 :: 4.074 HA3 :: 3.362 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.156 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.63 C 0.35 Y 0.01 C Shift Assignments>> C :: 173.98 CA :: 60.972 CB :: 38.936 CD1 :: 131.311 CD2 :: 131.311 CE1 :: 129.278 CE2 :: 129.278 CZ :: 127.527 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.866 HA :: 4.154 HB2 :: 3.011 HB3 :: 2.543 HD1 :: 6.413 HD2 :: 6.413 HE1 :: 5.508 HE2 :: 5.508 HZ :: 6.066 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 :: 118.019 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.11 C 0.08 R 0.05 C Shift Assignments>> C :: 175.483 CA :: 45.124 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.677 HA2 :: 4.854 HA3 :: 3.693 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 102.781 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.19 F 0.16 Y 0.15 C 0.14 L 0.14 K 0.08 N 0.06 I 0.02 R 0.01 C Shift Assignments>> C :: 175.452 CA :: 55.888 CB :: 40.406 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.254 HA :: 4.964 HB2 :: 3.064 HB3 :: 2.744 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 :: 129.309 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.H22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.15 Q 0.14 E 0.13 W 0.12 R 0.12 C 0.11 K 0.11 M 0.05 I 0.01 HN Overlap>> 1.F102 1.F102 C Shift Assignments>> C :: 175.118 CA :: 56.277 CB :: 29.782 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 9.041 HA :: 4.576 HB2 :: 3.055 HB3 :: 3.005 HD2 :: 6.993 HE1 :: 7.989 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 116.804 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.I23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.58 C 0.41 C Shift Assignments>> C :: 173.224 CA :: 59.071 CB :: 39.334 CG1 :: 28.088 CG2 :: 16.762 CD1 :: 12.851 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 :: 6.449 HA :: 3.528 HB :: 0.994 HG12 :: 0.711 HG13 :: 0.547 HG21 :: -0.662(S) HG22 :: -0.662(S) HG23 :: -0.662(S) HD11 :: 0.698 HD12 :: 0.698 HD13 :: 0.698 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.727 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.H24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 C 0.17 Q 0.13 K 0.12 R 0.1 W 0.09 L 0.08 E 0.05 M 0.03 C Shift Assignments>> C :: 173.254 CA :: 52.99 CB :: 28.721 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.852 HA :: 4.634 HB2 :: 2.974 HB3 :: 2.808 HD2 :: 6.988 HE1 :: 8.003 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 124.752 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.W25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 W 0.21 H 0.02 C Shift Assignments>> C :: 176.217 CA :: 56.955 CB :: 30.129 CD1 :: 129.636 CE3 :: 120.84 CZ2 :: 115.974 CZ3 :: 120.775 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 :: 7.993 HA :: 4.736 HB2 :: 3.382 HB3 :: 2.725 HD1 :: 7.241 HE1 :: 10.599 HE3 :: 7.392 HZ2 :: 7.172 HZ3 :: 6.606 HH2 :: 6.881 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 :: 129.998 NE1 :: 132.109 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 G 0.34 R 0.06 K 0.05 HN Overlap>> 1.L28 1.L28 C Shift Assignments>> C :: 177.301 CA :: 54.366 CB :: 34.903 CG :: 28.145 CD :: 44.215 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 :: 9.091 HA :: 4.964 HB2 :: 2.101 HB3 :: 1.485 HG2 :: 1.794 HG3 :: 1.692 HD2 :: 2.954 HD3 :: 2.698 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 :: 121.987 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.T27 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 :: 176.109 CA :: 61.316 CB :: 70.323 CG2 :: 22.267 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 :: 8.532 HA :: 4.531 HB :: 4.685 HG21 :: 1.404 HG22 :: 1.404 HG23 :: 1.404 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.304 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.33 K 0.19 L 0.02 HN Overlap>> 1.R26 1.R26 C Shift Assignments>> C :: 178.432 CA :: 59.055 CB :: 41.563 CG :: 27.168 CD1 :: 29.46 CD2 :: 25.786 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 :: 8.983 HA :: 4.013 HB2 :: 1.907 HB3 :: 1.404 HG :: 1.557 HD11 :: 0.901 HD12 :: 0.901 HD13 :: 0.901 HD21 :: 0.81 HD22 :: 0.81 HD23 :: 0.81 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 :: 122.019 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 I 0.3 E 0.27 K 0.06 Q 0.01 C Shift Assignments>> C :: 179.941 CA :: 60.057 CB :: 28.934 CG :: 36.408 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 :: 8.745 HA :: 3.989 HB2 :: 2.007 HB3 :: 2.007 HG2 :: 2.303 HG3 :: 2.303 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 :: 116.617 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.22 C 0.17 D 0.11 L 0.09 K 0.05 I 0.05 N 0.03 C Shift Assignments>> C :: 179.564 CA :: 57.072 CB :: 40.059 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 :: 7.659 HA :: 4.436 HB2 :: 2.735 HB3 :: 2.647 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.194 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 175.363 CA :: 47.225 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.187 HA2 :: 3.65 HA3 :: 3.432 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.524 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 R 0.3 K 0.24 G 0.01 C Shift Assignments>> C :: 180 CA :: 60.941 CB :: 32.222 CG :: 26.613 CD :: 29.711 CE :: 42.182 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 :: 8.677 HA :: 3.923 HB2 :: 1.868 HB3 :: 1.868 HG2 :: 1.725 HG3 :: 1.368 HD2 :: 1.617 HD3 :: 1.617 HE2 :: 2.892 HE3 :: 2.818 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 :: 121.592 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.38 R 0.17 M 0.01 C Shift Assignments>> C :: 179.154 CA :: 59.746 CB :: 32.495 CG :: 25.23 CD :: 29.432 CE :: 41.995 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 :: 7.201 HA :: 4.12 HB2 :: 1.982 HB3 :: 1.982 HG2 :: 1.714 HG3 :: 1.435 HD2 :: 1.731 HD3 :: 1.731 HE2 :: 2.993 HE3 :: 2.993 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 :: 120.013 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.23 K 0.18 Q 0.17 I 0.07 M 0.02 R 0.02 C Shift Assignments>> C :: 179.541 CA :: 58.815 CB :: 28.873 CG :: 34.919 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 :: 8.144 HA :: 4.081 HB2 :: 2.08 HB3 :: 2.08 HG2 :: 2.364 HG3 :: 2.364 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 :: 121.888 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.56 A 0.26 C 0.05 I 0.03 V 0.03 L 0.02 T 0.01 C Shift Assignments>> C :: 179.283 CA :: 55.948 CB :: 19.386 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.111 HA :: 3.955 HB1 :: 1.666 HB2 :: 1.666 HB3 :: 1.666 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.171 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.46 C 0.02 I 0.02 C Shift Assignments>> C :: 180.391 CA :: 54.42 CB :: 17.918 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.516 HA :: 4.084 HB1 :: 1.51 HB2 :: 1.51 HB3 :: 1.51 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.246 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.38 C 0.03 I 0.01 C Shift Assignments>> C :: 179.391 CA :: 54.136 CB :: 18.938 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.52 HA :: 4.275 HB1 :: 1.53 HB2 :: 1.53 HB3 :: 1.53 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.674 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 175.323 CA :: 58.899 CB :: 65.215 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.298 HA :: 4.515 HB2 :: 3.948 HB3 :: 3.845 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 110.954 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.12 L 0.05 C Shift Assignments>> C :: 173.367 CA :: 46.444 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.416 HA2 :: 4.038 HA3 :: 3.672 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.497 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 A 0.15 C 0.14 G 0.11 R 0.01 C Shift Assignments>> CA :: 52.026 CB :: 43.042 CG :: 26.15 CD1 :: 25.218 CD2 :: 22.346 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 :: 7.552 HA :: 4.749 HB2 :: 1.376 HB3 :: 1.376 HG :: 1.424 HD11 :: 0.668 HD12 :: 0.668 HD13 :: 0.668 HD21 :: 0.67 HD22 :: 0.67 HD23 :: 0.67 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 :: 121.356 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.46 C 0.28 R 0.11 K 0.06 Q 0.02 V 0.01 I 0.01 C Shift Assignments>> C :: 175.034 CA :: 61.669 CB :: 32.371 CG :: 26.568 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 :: 4.342 HB2 :: 2.164 HB3 :: 2.164 HG2 :: 1.99 HG3 :: 1.99 HD2 :: 3.555 HD3 :: 3.555 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.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.37 C 0.33 G 0.25 L 0.03 C Shift Assignments>> C :: 175.38 CA :: 54.956 CB :: 44.266 CG :: 29.31 CD1 :: 27.144 CD2 :: 27.265 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 :: 8.413 HA :: 5.576 HB2 :: 1.581 HB3 :: 1.544 HG :: 1.444 HD11 :: 0.804 HD12 :: 0.804 HD13 :: 0.804 HD21 :: 0.611 HD22 :: 0.611 HD23 :: 0.611 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.175 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.M43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 C 0.32 Q 0.14 E 0.1 K 0.02 C Shift Assignments>> C :: 172.684 CA :: 54.743 CB :: 34.179 CG :: 32.204 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 :: 8.577 HA :: 4.45 HB2 :: 2.25 HB3 :: 1.104 HG2 :: 2.745 HG3 :: 2.579 HE1 :: 2.195 HE2 :: 2.195 HE3 :: 2.195 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 124.866 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.53 C 0.46 C Shift Assignments>> C :: 173.885 CA :: 60.094 CB :: 33.899 CG1 :: 22.147 CG2 :: 21.527 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 :: 8.734 HA :: 4.988 HB :: 1.794 HG11 :: 0.75 HG12 :: 0.75 HG13 :: 0.75 HG21 :: 0.712 HG22 :: 0.712 HG23 :: 0.712 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 :: 125.168 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.4 C Shift Assignments>> C :: 175.383 CA :: 59.864 CB :: 40.498 CG1 :: 27.7 CG2 :: 16.657 CD1 :: 15.688 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 :: 8.492 HA :: 4.589 HB :: 1.042 HG12 :: 1.308 HG13 :: 0.461 HG21 :: 0.027 HG22 :: 0.027 HG23 :: 0.027 HD11 :: 0.211 HD12 :: 0.211 HD13 :: 0.211 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 :: 125.652 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.28 C Shift Assignments>> C :: 174.751 CA :: 61.357 CB :: 39.132 CG1 :: 27.602 CG2 :: 17.216 CD1 :: 14.278 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 :: 9.535 HA :: 4.811 HB :: 1.761 HG12 :: 1.643 HG13 :: 1.643 HG21 :: 0.824 HG22 :: 0.824 HG23 :: 0.824 HD11 :: 0.931 HD12 :: 0.931 HD13 :: 0.931 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 129.866 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 M 0.21 Q 0.16 K 0.13 E 0.09 H 0.02 N 0.02 W 0.02 Y 0.01 R 0.01 C Shift Assignments>> C :: 171.722 CA :: 54.438 CB :: 34.604 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 9.002 HA :: 4.756 HB2 :: 2.966 HB3 :: 2.966 HD2 :: 6.656 HE1 :: 7.61 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 121.866 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.K48 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.32 M 0.22 Q 0.13 K 0.1 E 0.06 N 0.05 H 0.02 W 0.01 R 0.01 Y 0.01 C Shift Assignments>> C :: 177.492 CA :: 52.888 CB :: 34.61 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 :: 6.78 HA :: 4.997 HB2 :: 1.72 HB3 :: 0.566(S) HG2 :: 1.309 HG3 :: 1.309 HD2 :: 1.895 HD3 :: 1.895 HE2 :: 2.95 HE3 :: 2.95 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 :: 113.6 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.485 CA :: 60.72 CB :: 62.357 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 10.858(S) HA :: 4.209 HB2 :: 3.831 HB3 :: 3.831 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 :: 123.052 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.W50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.44 C 0.32 W 0.23 C Shift Assignments>> CA :: 54.535 CB :: 28.591 CD1 :: 128.158 CE3 :: 120.862 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 :: 6.786 HA :: 4.812 HB2 :: 3.576 HB3 :: 3.275 HD1 :: 7.222 HE1 :: 10.411 HE3 :: 7.509 HZ2 :: 7.49 HZ3 :: 7.156 HH2 :: 7.19 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 :: 117.042 NE1 :: 131.333 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.C51 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.G52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.31 C 0.25 P 0.24 A 0.09 N 0.04 D 0.01 L 0.01 C Shift Assignments>> CA :: 48.127 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.2 HA3 :: 3.881 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) FLAG polypeptide(L) 1.A53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.49 A 0.43 C 0.02 I 0.02 C Shift Assignments>> C :: 179.922 CA :: 54.775 CB :: 18.316 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.379 HB1 :: 1.759 HB2 :: 1.759 HB3 :: 1.759 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 1.C54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 P 0.3 C 0.11 I 0.02 W 0.01 C Shift Assignments>> C :: 174.1 CA :: 63.583 CB :: 33.572 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.729 HA :: 4.265 HB2 :: 2.804 HB3 :: 2.804 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 :: 115.52 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.36 R 0.22 M 0.01 G 0.01 C Shift Assignments>> C :: 178.525 CA :: 59.62 CB :: 32.383 CG :: 25.449 CD :: 29.543 CE :: 42.289 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 :: 7.833 HA :: 3.705 HB2 :: 1.97 HB3 :: 1.97 HG2 :: 1.659 HG3 :: 1.659 HD2 :: 1.71 HD3 :: 1.71 HE2 :: 2.98 HE3 :: 2.98 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 :: 119.716 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 M 0.4 C 0.02 I 0.01 C Shift Assignments>> C :: 179.031 CA :: 54.17 CB :: 18.5 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.648 HA :: 4.18 HB1 :: 1.486 HB2 :: 1.486 HB3 :: 1.486 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.63 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.29 R 0.15 G 0.04 A 0.01 C Shift Assignments>> C :: 177.743 CA :: 56.23 CB :: 42.91 CG :: 27.421 CD1 :: 25.374 CD2 :: 22.8 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 :: 7.193 HA :: 4.161 HB2 :: 1.812 HB3 :: 1.535 HG :: 1.716 HD11 :: 0.986 HD12 :: 0.986 HD13 :: 0.986 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.987 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.95 K 0.04 C Shift Assignments>> CA :: 62.395 CB :: 30.179 CG :: 26.9 CD :: 30.859 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 :: 7.014 HA :: 3.334 HB2 :: 1.435 HB3 :: 1.435 HG2 :: 1.164 HG3 :: 1.164 HD2 :: 1.183 HD3 :: 1.183 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 :: 115.853 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.P59 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 :: 179.363 CA :: 65.672 CB :: 30.785 CG :: 28.14 CD :: 49.869 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 :: 4.342 HB2 :: 2.195 HB3 :: 1.86 HG2 :: 1.984 HG3 :: 1.984 HD2 :: 3.42 HD3 :: 3.42 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.K60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 K 0.34 R 0.25 M 0.02 G 0.01 C Shift Assignments>> C :: 178.776 CA :: 58.244 CB :: 32.67 CG :: 25.472 CD :: 29.727 CE :: 42.367 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 :: 6.634 HA :: 4.113 HB2 :: 2.046 HB3 :: 2.046 HG2 :: 1.56 HG3 :: 1.56 HD2 :: 1.768 HD3 :: 1.768 HE2 :: 3.072 HE3 :: 3.072 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 :: 115.766 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.F61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.41 F 0.35 C 0.21 C Shift Assignments>> C :: 177.673 CA :: 60.347 CB :: 41.717 CD1 :: 132.54 CD2 :: 132.54 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.281 HA :: 4.002 HB2 :: 2.919 HB3 :: 2.848 HD1 :: 7.479 HD2 :: 7.479 HE1 :: 7.177 HE2 :: 7.177 HZ :: 6.973 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.61 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.41 C 0.04 I 0.02 V 0.01 L 0.01 C Shift Assignments>> C :: 179.055 CA :: 55.04 CB :: 19.019 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.989 HA :: 4.341 HB1 :: 1.465 HB2 :: 1.465 HB3 :: 1.465 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.934 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.34 M 0.16 K 0.06 Q 0.05 I 0.01 C Shift Assignments>> C :: 176.693 CA :: 54.781 CB :: 30.567 CG :: 36.145 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 :: 7.514 HA :: 4.338 HB2 :: 2.073 HB3 :: 1.93 HG2 :: 2.266 HG3 :: 2.266 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 :: 111.686 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.995 CA :: 57.257 CB :: 63.919 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 6.829 HA :: 4.59 HB2 :: 3.914 HB3 :: 3.914 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 :: 111.95 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.009 CA :: 65.32 CB :: 68.102 CG2 :: 21.904 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 :: 9.145 HA :: 4.083 HB :: 4.198 HG21 :: 1.271 HG22 :: 1.271 HG23 :: 1.271 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 :: 129.733 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 C 0.34 E 0.26 M 0.01 K 0.01 HN Overlap>> 1.L153 1.L153 C Shift Assignments>> C :: 178.872 CA :: 60.357 CB :: 30.157 CG :: 37.263 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 :: 8.329 HA :: 4.079 HB2 :: 1.794 HB3 :: 1.794 HG2 :: 2.294 HG3 :: 2.294 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.697 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.92 C 0.07 C Shift Assignments>> C :: 177.595 CA :: 66.058 CB :: 37.674 CG1 :: 30.445 CG2 :: 15.947 CD1 :: 13.363 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 :: 7.899 HA :: 3.292 HB :: 1.469 HG12 :: 1.618 HG13 :: 1.618 HG21 :: -0.009 HG22 :: -0.009 HG23 :: -0.009 HD11 :: 0.518 HD12 :: 0.518 HD13 :: 0.518 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 :: 119.558 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.45 CB :: 62.425 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.2 HA :: 3.784 HB2 :: 4.21 HB3 :: 4.02 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 112.604 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E69 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 178.281 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) FLAG polypeptide(L) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.36 L 0.13 G 0.05 K 0.01 C Shift Assignments>> C :: 180.182 CA :: 57.26 CB :: 42.871 CG :: 27.443 CD1 :: 27.533 CD2 :: 27.534 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 :: 8.194 HA :: 4.168 HB2 :: 1.948 HB3 :: 1.494 HG :: 1.941 HD11 :: 0.963 HD12 :: 0.963 HD13 :: 0.963 HD21 :: 0.955 HD22 :: 0.955 HD23 :: 0.955 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 :: 120.329 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.45 CA :: 61.689 CB :: 62.719 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.553 HA :: 3.75 HB2 :: 4.181 HB3 :: 4.005 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.987 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.H72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.36 H 0.35 C 0.27 C Shift Assignments>> C :: 175.103 CA :: 57.615 CB :: 29.03 CD2 :: 120.667 CE1 :: 137.341 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.155 HA :: 4.532 HB2 :: 3.389 HB3 :: 3.108 HD2 :: 7.45 HE1 :: 8.321 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 119.21 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.N73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 C 0.17 D 0.14 Y 0.07 F 0.05 L 0.02 E 0.01 C Shift Assignments>> C :: 171.708 CA :: 52.851 CB :: 38.348 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 :: 8.129 HA :: 4.442 HB2 :: 2.876 HB3 :: 2.565 HD21 :: 7.302 HD22 :: 7.141 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.721 ND2 :: 113.715 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.44 L 0.19 C 0.15 R 0.14 F 0.02 Y 0.01 D 0.01 C Shift Assignments>> C :: 175.402 CA :: 56.797 CB :: 44.944 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.588 HA :: 4.796 HB2 :: 2.759 HB3 :: 2.596 HD1 :: 7.117 HD2 :: 7.117 HE1 :: 7.042 HE2 :: 7.042 HZ :: 7.069 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 114.748 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.83 C 0.16 C Shift Assignments>> C :: 174.812 CA :: 63.476 CB :: 31.401 CG1 :: 21.724 CG2 :: 21.016 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 :: 8.915 HA :: 3.826 HB :: 1.87 HG11 :: 0.819 HG12 :: 0.819 HG13 :: 0.819 HG21 :: 0.751 HG22 :: 0.751 HG23 :: 0.751 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 :: 120.03 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.M76 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.38 K 0.1 P 0.03 C Shift Assignments>> C :: 175.019 CA :: 53.201 CB :: 30.51 CG :: 26.84(S) Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.491 HA :: 4.861 HB2 :: 2.39 HB3 :: 1.731 HG2 :: 2.695 HG3 :: 2.695 HE1 :: 2.28 HE2 :: 2.28 HE3 :: 2.28 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 :: 129.206 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 V 0.31 I 0.01 HN Overlap>> 1.L79 1.L79 C Shift Assignments>> C :: 174.878 CA :: 60.995 CB :: 36.873 CG1 :: 20.606 CG2 :: 20.877 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 :: 8.991 HA :: 4.993 HB :: 2.092 HG11 :: 0.886 HG12 :: 0.886 HG13 :: 0.886 HG21 :: 0.798 HG22 :: 0.798 HG23 :: 0.798 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.986 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.N78 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.31 L 0.21 C 0.12 N 0.11 K 0.08 R 0.06 F 0.03 Y 0.02 G 0.01 C Shift Assignments>> C :: 171.647 CA :: 52.044 CB :: 41.984 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 :: 10.213 HA :: 5.623 HB2 :: 1.731 HB3 :: 1.653(S) HD21 :: 4.275(S) HD22 :: 6.507 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 126.528 ND2 :: 112.526 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) SRO Rule Breaks>> (HD21 > HA : 0.9966) FLAG polypeptide(L) 1.L79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.23 G 0.09 R 0.09 A 0.02 HN Overlap>> 1.V77 1.V77 C Shift Assignments>> C :: 172.412 CA :: 52.21 CB :: 42.79 CG :: 26.561 CD1 :: 24.18 CD2 :: 26.925 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 :: 9.035 HA :: 4.774 HB2 :: 1.541 HB3 :: 1.541 HG :: 1.322 HD11 :: 0.8 HD12 :: 0.8 HD13 :: 0.8 HD21 :: 0.666 HD22 :: 0.666 HD23 :: 0.666 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 :: 123.082 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E80 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.85 M 0.08 E 0.05 C Shift Assignments>> C :: 176.268 CA :: 53.324 CB :: 33.815 CG :: 37.824 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 :: 9.14 HA :: 3.888 HB2 :: 1.731 HB3 :: 1.13(S) HG2 :: 1.839 HG3 :: 1.37(S) Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.693 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 C 0.22 F 0.22 I 0.09 E 0.05 D 0.05 N 0.03 L 0.02 C Shift Assignments>> C :: 177.472 CA :: 57.476 CB :: 38.704 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 :: 7.904 HA :: 4.183 HB2 :: 2.898 HB3 :: 2.898 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 125.876 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.29 I 0.19 K 0.09 Q 0.02 C Shift Assignments>> C :: 176.235 CA :: 58.329 CB :: 28.185 CG :: 36.468 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 :: 8.819 HA :: 4.294 HB2 :: 2.255 HB3 :: 2.043 HG2 :: 2.289 HG3 :: 2.289 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.678 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.1 K 0.07 I 0.04 Q 0.04 C Shift Assignments>> C :: 176.815 CA :: 56.469 CB :: 30.316 CG :: 36.371 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 :: 8.088 HA :: 4.004 HB2 :: 2.027 HB3 :: 1.838 HG2 :: 2.22 HG3 :: 2.22 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 :: 118.043 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 Q 0.14 C 0.13 K 0.12 R 0.11 W 0.11 E 0.09 M 0.06 L 0.01 C Shift Assignments>> CA :: 54.53 CB :: 29.541 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 :: 7.303 HA :: 3.82 HB2 :: 2.27 HB3 :: 1.856 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 :: 119.656 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.P85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 176.748 CA :: 62.667 CB :: 32.639 CG :: 26.93 CD :: 50.921 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 :: 4.255 HB2 :: 2.014 HB3 :: 1.412 HG2 :: 1.141 HG3 :: 0.768 HD2 :: 3.786 HD3 :: 2.896 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.K86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 C 0.3 R 0.28 M 0.02 C Shift Assignments>> C :: 176.335 CA :: 55.526 CB :: 30.897 CG :: 24.643 CD :: 28.528 CE :: 41.898 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 :: 8.594 HA :: 4.208 HB2 :: 1.841 HB3 :: 1.671 HG2 :: 1.387 HG3 :: 1.387 HD2 :: 1.621 HD3 :: 1.621 HE2 :: 2.979 HE3 :: 2.979 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 :: 122.987 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 D 0.23 K 0.14 C 0.1 R 0.09 F 0.06 N 0.05 Y 0.04 C Shift Assignments>> C :: 177.503 CA :: 54.015 CB :: 41.976 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 :: 7.407 HA :: 4.494 HB2 :: 2.751 HB3 :: 2.605 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.203 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 I 0.21 K 0.07 Q 0.01 M 0.01 C Shift Assignments>> C :: 178.232 CA :: 58.872 CB :: 29.064 CG :: 36.63 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 :: 9.089 HA :: 4.068 HB2 :: 2.067 HB3 :: 1.936 HG2 :: 2.301 HG3 :: 2.301 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 :: 126.924 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.2 F 0.18 C 0.18 D 0.16 N 0.1 L 0.08 I 0.03 K 0.01 E 0.01 C Shift Assignments>> C :: 176.652 CA :: 55.941 CB :: 39.498 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 :: 8.999 HA :: 4.28 HB2 :: 2.499 HB3 :: 2.298 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.284 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.23 C 0.22 I 0.12 E 0.06 D 0.03 L 0.02 N 0.01 C Shift Assignments>> C :: 175.346 CA :: 58.058 CB :: 38.624 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.605 HA :: 4.254 HB2 :: 3.177 HB3 :: 2.981 HD1 :: 7.04 HD2 :: 7.04 HE1 :: 7.178 HE2 :: 7.178 HZ :: 6.969 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 111.919 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.S91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.6 CB :: 62.777 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.932 HA :: 4.603 HB2 :: 3.711 HB3 :: 3.458 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 :: 115.741 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.45 P 0.38 I 0.08 C 0.05 W 0.01 C Shift Assignments>> C :: 178 CA :: 65.335 CB :: 31.48 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 :: 4.49 HB2 :: 2.456 HB3 :: 2.102 HG2 :: 2.673 HG3 :: 2.673 HD2 :: 3.902 HD3 :: 3.902 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.D93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.26 L 0.12 C 0.11 F 0.05 Y 0.05 K 0.04 C Shift Assignments>> C :: 174.998 CA :: 52.654 CB :: 40.556 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.059 HA :: 4.998 HB2 :: 3.188 HB3 :: 2.658 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 115.546 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.29 R 0.25 L 0.25 C 0.1 F 0.02 D 0.02 Y 0.01 K 0.01 C Shift Assignments>> C :: 174.376 CA :: 44.138 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.931 HA2 :: 5.003 HA3 :: 3.903 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.774 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G95 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 :: 174.568 CA :: 45.683 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.414 HA2 :: 4.22 HA3 :: 3.535 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.27 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Y96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 Y 0.2 N 0.15 F 0.15 D 0.1 E 0.06 I 0.03 L 0.03 M 0.01 C Shift Assignments>> C :: 174.175 CA :: 55.697 CB :: 38.408 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 :: 6.387 HA :: 4.575 HB2 :: 3.002 HB3 :: 3.002 HD1 :: 6.952 HD2 :: 6.952 HE1 :: 6.967 HE2 :: 6.967 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 116.214 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.I97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 I 0.19 A 0.02 C Shift Assignments>> CA :: 58.446 CB :: 40.798 CG1 :: 25.083 CG2 :: 20.763 CD1 :: 13.777 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 :: 8.103 HA :: 4.703 HB :: 1.926 HG12 :: 1.746 HG13 :: 1.334 HG21 :: 0.915 HG22 :: 0.915 HG23 :: 0.915 HD11 :: 0.888 HD12 :: 0.888 HD13 :: 0.888 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 :: 112.601 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.P98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.44 C 0.21 P 0.15 I 0.07 E 0.02 W 0.01 K 0.01 Y 0.01 Q 0.01 M 0.01 C Shift Assignments>> C :: 175.647 CA :: 62.551 CB :: 34.351 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 :: 5.234 HB2 :: 2.298 HB3 :: 1.95 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.R99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.18 K 0.18 G 0.13 C Shift Assignments>> C :: 174.244 CA :: 54.777 CB :: 34.187 CG :: 27.764 CD :: 43.517 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 :: 8.539 HA :: 5.574 HB2 :: 1.664 HB3 :: 1.664 HG2 :: 1.557 HG3 :: 1.557 HD2 :: 3.006 HD3 :: 3.006 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 :: 116.94 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.I100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.29 C Shift Assignments>> C :: 173.882 CA :: 61.128 CB :: 39.026 CG1 :: 27.457 CG2 :: 17.158 CD1 :: 12.969 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 :: 8.813 HA :: 5 HB :: 1.806 HG12 :: 1.584 HG13 :: 0.716 HG21 :: 0.027 HG22 :: 0.027 HG23 :: 0.027 HD11 :: 0.347 HD12 :: 0.347 HD13 :: 0.347 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 :: 121.795 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 C 0.3 L 0.14 A 0.01 C Shift Assignments>> C :: 174.08 CA :: 52.274 CB :: 46.584 CG :: 28.136 CD1 :: 25.984 CD2 :: 24.542 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 :: 8.659 HA :: 4.824 HB2 :: 1.242 HB3 :: 1.242 HG :: 1.401 HD11 :: 0.633 HD12 :: 0.633 HD13 :: 0.633 HD21 :: 0.357 HD22 :: 0.357 HD23 :: 0.357 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 :: 127.343 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 L 0.18 F 0.13 R 0.11 C 0.11 Y 0.1 D 0.09 I 0.01 HN Overlap>> 1.H22 1.H22 C Shift Assignments>> C :: 174.537 CA :: 56.949 CB :: 41.857 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.989 HA :: 5.381 HB2 :: 2.823 HB3 :: 2.823 HD1 :: 7.176 HD2 :: 7.176 HE1 :: 7.176 HE2 :: 7.176 HZ :: 7.176 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.821 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 C 0.28 R 0.07 L 0.02 A 0.01 C Shift Assignments>> C :: 177.059 CA :: 53.37 CB :: 45.606 CG :: 29.833 CD1 :: 26.889 CD2 :: 24.117 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 :: 9.273 HA :: 5.436 HB2 :: 1.63 HB3 :: 1.63 HG :: 1.45 HD11 :: 0.793 HD12 :: 0.793 HD13 :: 0.793 HD21 :: 0.67 HD22 :: 0.67 HD23 :: 0.67 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 :: 124.806 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.24 C 0.13 Y 0.06 F 0.05 L 0.05 C Shift Assignments>> CA :: 52.578 CB :: 39.4 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 :: 8.328 HA :: 4.534 HB2 :: 3.284 HB3 :: 2.365 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 :: 117.604 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.14 G 0.02 C Shift Assignments>> C :: 177.278 CA :: 65.171 CB :: 31.48 CD :: 48.932 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 :: 4.329 HB2 :: 2.366 HB3 :: 1.699 HD2 :: 3.722 HD3 :: 3.722 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.S106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.92 CA :: 58.795 CB :: 64.019 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.19 HA :: 4.509 HB2 :: 4.109 HB3 :: 3.894 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 :: 111.602 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.09 C 0.08 R 0.04 C Shift Assignments>> C :: 172.422 CA :: 45.232 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.94 HA2 :: 4.177 HA3 :: 3.423 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.685 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.32 R 0.16 M 0.03 G 0.01 C Shift Assignments>> C :: 177.047 CA :: 54.438 CB :: 33.003 CG :: 24.504 CD :: 28.909 CE :: 42.135 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 :: 7.378 HA :: 4.469 HB2 :: 1.827 HB3 :: 1.827 HG2 :: 1.396 HG3 :: 1.278 HD2 :: 1.676 HD3 :: 1.59 HE2 :: 2.907 HE3 :: 2.907 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 :: 120.996 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 176.442 CA :: 64.102 CB :: 32.181 CG1 :: 21.308 CG2 :: 20.622 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 :: 8.862 HA :: 3.711 HB :: 1.647 HG11 :: 0.654 HG12 :: 0.654 HG13 :: 0.654 HG21 :: 0.182 HG22 :: 0.182 HG23 :: 0.182 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 :: 126.956 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.H110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.22 C 0.2 K 0.16 Q 0.13 H 0.08 R 0.07 W 0.06 E 0.03 C Shift Assignments>> CA :: 54.215 CB :: 32.9 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.876 HA :: 4.989 HB2 :: 3.291 HB3 :: 3.01 HD2 :: 7.699 HE1 :: 8.48 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 127.184 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.P111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 176.44 CA :: 63.274 CB :: 32.083 CG :: 27.326 CD :: 50.558 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 :: 4.399 HB2 :: 2.256 HB3 :: 1.897 HG2 :: 1.998 HG3 :: 1.998 HD2 :: 3.707 HD3 :: 3.707 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.E112 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.31 Q 0.25 K 0.21 R 0.09 E 0.08 I 0.01 M 0.01 C Shift Assignments>> C :: 175.801 CA :: 57.062 CB :: 27.327 CG :: 34.043 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 :: 10.936(S) HA :: 4.273 HB2 :: 1.946 HB3 :: 1.946 HG2 :: 2.101 HG3 :: 2.101 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.144 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 176.274 CA :: 61.61 CB :: 35.326 CG1 :: 27.418 CG2 :: 18.118 CD1 :: 12.967 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 :: 7.461 HA :: 4.514 HB :: 2.456 HG12 :: 1.521 HG13 :: 1.165 HG21 :: 0.835 HG22 :: 0.835 HG23 :: 0.835 HD11 :: 0.785 HD12 :: 0.785 HD13 :: 0.785 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 :: 123.507 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 I 0.42 G 0.02 A 0.02 C Shift Assignments>> C :: 174.436 CA :: 58.968 CB :: 42.034 CG2 :: 18.172 CD1 :: 14.671 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 :: 8.312 HA :: 4.722 HB :: 1.709 HG12 :: 1.002 HG13 :: 0.872 HG21 :: 0.781 HG22 :: 0.781 HG23 :: 0.781 HD11 :: 0.75 HD12 :: 0.75 HD13 :: 0.75 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 :: 123.457 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.N115 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.39 M 0.15 P 0.13 N 0.12 Q 0.05 K 0.05 E 0.03 H 0.01 Y 0.01 C Shift Assignments>> C :: 176.472 CA :: 51.382 CB :: 34.973 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 :: 8.59 HA :: 4.577 HB2 :: 2.485 HB3 :: 0.943(S) HD21 :: 7.722 HD22 :: 6.073 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 114.695 ND2 :: 110.106 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.31 K 0.12 I 0.12 Q 0.07 M 0.03 C Shift Assignments>> C :: 176.681 CA :: 58.82 CB :: 29.347 CG :: 35.741 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 :: 8.414 HA :: 3.854 HB2 :: 2.071 HB3 :: 1.894 HG2 :: 2.316 HG3 :: 2.316 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 :: 127.994 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.27 C 0.13 L 0.07 Y 0.06 F 0.06 C Shift Assignments>> C :: 174.418 CA :: 52.89 CB :: 39.652 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 :: 7.513 HA :: 4.905 HB2 :: 3.011 HB3 :: 2.497 HD21 :: 7.717 HD22 :: 7.123 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 :: 113.975 ND2 :: 114.362 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.G118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 L 0.21 R 0.18 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 172.75 CA :: 44.44 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.077 HA2 :: 4.282 HA3 :: 3.64 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.344 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.27 C 0.16 L 0.05 F 0.03 Y 0.02 C Shift Assignments>> CA :: 50.274 CB :: 40.065 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 :: 8.728 HA :: 4.929 HB2 :: 2.876 HB3 :: 2.818 HD21 :: 7.811 HD22 :: 7.166 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 :: 122.863 ND2 :: 113.592 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.1 C Shift Assignments>> C :: 177.289 CA :: 64.378 CB :: 32.029 CG :: 26.98 CD :: 50.454 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 :: 4.24 HB2 :: 2.271 HB3 :: 1.923 HG2 :: 1.974 HG3 :: 1.974 HD2 :: 3.711 HD3 :: 3.711 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.S121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.446 CA :: 60.057 CB :: 63.157 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.241 HA :: 4.161 HB2 :: 3.214 HB3 :: 3.069 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.7 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Y122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 176.638 CA :: 54.441 CB :: 38.833 CD1 :: 133.544 CD2 :: 133.544 CE1 :: 117.221 CE2 :: 117.221 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.564 HA :: 4.695 HB2 :: 2.456 HB3 :: 1.953 HD1 :: 6.209 HD2 :: 6.209 HE1 :: 6.51 HE2 :: 6.51 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.926 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.K123 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.4 K 0.31 R 0.25 G 0.01 C Shift Assignments>> C :: 175.782 CA :: 60.536 CB :: 31.834 CG :: 26.298 CD :: 29.59 CE :: 41.932 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 :: 9.495 HA :: 3.809 HB2 :: 0.939(S) HB3 :: 0.939 HG2 :: 1.491 HG3 :: 1.481 HD2 :: 1.61 HD3 :: 1.61 HE2 :: 3.023 HE3 :: 3.023 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 :: 124.053 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.Y124 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.55 Y 0.43 C Shift Assignments>> C :: 175.048 CA :: 55.988 CB :: 37.66 CD1 :: 134.169 CD2 :: 134.169 CE1 :: 117.833 CE2 :: 117.833 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 :: 8.454 HA :: 5.147 HB2 :: 4.195(S) HB3 :: 2.773 HD1 :: 7.551 HD2 :: 7.551 HE1 :: 6.95 HE2 :: 6.95 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 :: 113.725 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.F125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 L 0.16 F 0.16 Y 0.13 D 0.13 C 0.13 R 0.04 N 0.02 I 0.02 C Shift Assignments>> C :: 175.131 CA :: 56.639 CB :: 41.109 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.569 HA :: 5.324 HB2 :: 3.317 HB3 :: 3.097 HD1 :: 7.329 HD2 :: 7.329 HE1 :: 7.344 HE2 :: 7.344 HZ :: 7.332 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 :: 122.842 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Y126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 L 0.16 F 0.15 C 0.12 Y 0.12 D 0.1 R 0.07 I 0.02 N 0.01 C Shift Assignments>> C :: 172.993 CA :: 57.034 CB :: 41.457 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 :: 8.231 HA :: 4.476 HB2 :: 2.606 HB3 :: 2.606 HD1 :: 7.037 HD2 :: 7.037 HE1 :: 7.183 HE2 :: 7.183 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 :: 129.357 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.63 C 0.35 C Shift Assignments>> C :: 174.989 CA :: 61.436 CB :: 34.124 CG1 :: 20.37 CG2 :: 21.337 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 :: 8.129 HA :: 4.299 HB :: 2.142 HG11 :: 0.923 HG12 :: 0.923 HG13 :: 0.923 HG21 :: 0.765 HG22 :: 0.765 HG23 :: 0.765 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 112.735 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 C 0.01 C Shift Assignments>> C :: 174.063 CA :: 54.902 CB :: 62.998 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.345 HA :: 4.845 HB2 :: 4.342 HB3 :: 3.797 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.07 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.62 A 0.28 I 0.05 C 0.03 C Shift Assignments>> C :: 178.562 CA :: 55.558 CB :: 17.833 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.319 HA :: 3.887 HB1 :: 1.441 HB2 :: 1.441 HB3 :: 1.441 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.413 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 C 0.31 E 0.2 K 0.03 C Shift Assignments>> C :: 179.798 CA :: 60.632 CB :: 28.666 CG :: 36.874 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 :: 9.104 HA :: 3.959 HB2 :: 2.133 HB3 :: 1.959 HG2 :: 2.45 HG3 :: 2.3 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 :: 117.052 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Q131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.3 I 0.23 K 0.07 Q 0.01 C Shift Assignments>> C :: 179.516 CA :: 58.615 CB :: 28.461 CG :: 36.747 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 :: 7.601 HA :: 4.269 HB2 :: 2.261 HB3 :: 2.033 HG2 :: 2.378 HG3 :: 2.378 HE21 :: 7.571 HE22 :: 6.924 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 :: 117.672 NE2 :: 112.499 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.V132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 C Shift Assignments>> C :: 177.688 CA :: 66.874 CB :: 31.103 CG1 :: 22.518 CG2 :: 22.827 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 :: 7.747 HA :: 3.419 HB :: 2.253 HG11 :: 0.872 HG12 :: 0.872 HG13 :: 0.872 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 :: 121.488 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 HN Overlap>> 1.N13 1.M136 1.N13 1.M136 C Shift Assignments>> C :: 177.214 CA :: 66.975 CB :: 31.787 CG1 :: 24.345 CG2 :: 20.976 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 :: 8.563 HA :: 3.313 HB :: 2.07 HG11 :: 0.899 HG12 :: 0.899 HG13 :: 0.899 HG21 :: 0.852 HG22 :: 0.852 HG23 :: 0.852 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 :: 119.638 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Q134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Q 0.22 K 0.21 R 0.1 E 0.07 I 0.03 M 0.01 P 0.01 C Shift Assignments>> C :: 179.157 CA :: 59.085 CB :: 27.697 CG :: 33.677 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 :: 7.345 HA :: 4.004 HB2 :: 2.276 HB3 :: 2.276 HG2 :: 2.548 HG3 :: 2.548 HE21 :: 6.794 HE22 :: 6.246 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 :: 117.119 NE2 :: 108.369 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.G135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 C 0.21 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 174.497 CA :: 47.274 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.056 HA2 :: 4.179 HA3 :: 3.856 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.932 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.M136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.23 M 0.19 Q 0.04 I 0.03 K 0.01 HN Overlap>> 1.V133 1.V133 C Shift Assignments>> C :: 178.973 CA :: 59.636 CB :: 35.26 CG :: 32.402 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 :: 8.6 HA :: 3.574 HB2 :: 2.13 HB3 :: 2.01 HG2 :: 2.723 HG3 :: 2.723 HE1 :: 2.139 HE2 :: 2.139 HE3 :: 2.139 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 :: 119.595 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.K137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 R 0.31 K 0.25 G 0.01 C Shift Assignments>> C :: 179.632 CA :: 60.606 CB :: 32.364 CG :: 26.613 CD :: 29.711 CE :: 42.182 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 :: 8.576 HA :: 3.946 HB2 :: 1.873 HG2 :: 1.725 HG3 :: 1.368 HD2 :: 1.617 HE2 :: 2.892 HE3 :: 2.818 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 :: 119.239 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.27 K 0.14 Q 0.11 I 0.11 M 0.02 R 0.01 C Shift Assignments>> C :: 178.638 CA :: 59.136 CB :: 29.053 CG :: 35.338 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 :: 7.832 HA :: 4.074 HB2 :: 2.074 HB3 :: 2.074 HG2 :: 2.335 HG3 :: 2.335 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 :: 120.8 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.35 C 0.03 I 0.03 V 0.01 C Shift Assignments>> C :: 179.36 CA :: 55.318 CB :: 18.587 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.462 HA :: 3.638 HB1 :: 0.761 HB2 :: 0.761 HB3 :: 0.761 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.62 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.23 Q 0.2 R 0.15 E 0.04 M 0.02 I 0.01 P 0.01 C Shift Assignments>> C :: 178.637 CA :: 58.881 CB :: 27.674 CG :: 33.153 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 :: 8.56 HA :: 3.594 HB2 :: 2.135 HB3 :: 2.086 HG2 :: 2.283 HG3 :: 2.283 HE21 :: 7.551 HE22 :: 6.975 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 :: 116.542 NE2 :: 111.864 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.E141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.14 K 0.08 Q 0.04 M 0.04 C Shift Assignments>> C :: 178.472 CA :: 58.984 CB :: 29.749 CG :: 36.077 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 :: 7.538 HA :: 4.018 HB2 :: 2.164 HB3 :: 2.164 HG2 :: 2.266 HG3 :: 2.266 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 :: 118.838 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.R142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.37 K 0.16 G 0.07 C Shift Assignments>> C :: 178.598 CA :: 58.102 CB :: 31.769 CG :: 27.741 CD :: 43.411 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 :: 8.123 HA :: 4.221 HB2 :: 1.84 HB3 :: 1.621 HG2 :: 1.719 HG3 :: 1.719 HD2 :: 3.107 HD3 :: 3.107 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 :: 114.758 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.L143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.35 A 0.3 C 0.24 R 0.06 G 0.02 C Shift Assignments>> C :: 176.331 CA :: 54.535 CB :: 42.449 CG :: 26.441 CD1 :: 25.957 CD2 :: 20.871 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 :: 8.232 HA :: 4.385 HB2 :: 1.789 HB3 :: 1.221 HG :: 1.52 HD11 :: 0.584 HD12 :: 0.584 HD13 :: 0.584 HD21 :: -0.044 HD22 :: -0.044 HD23 :: -0.044 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 :: 113.531 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 175.176 CA :: 63.111 CB :: 69.544 CG2 :: 21.707 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 6.97 HA :: 4.262 HB :: 4.196 HG21 :: 1.248 HG22 :: 1.248 HG23 :: 1.248 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 111.231 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.G145 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 :: 174.426 CA :: 45.649 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.666 HA2 :: 4.019 HA3 :: 4.019 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.389 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.19 K 0.15 C 0.11 F 0.11 Y 0.09 N 0.05 R 0.04 C Shift Assignments>> C :: 177.165 CA :: 55.328 CB :: 41.162 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 :: 8.473 HA :: 4.477 HB2 :: 2.625 HB3 :: 2.625 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.21 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.59 M 0.36 C 0.02 I 0.01 C Shift Assignments>> C :: 178.198 CA :: 53.855 CB :: 18.521 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.264 HA :: 4.059 HB1 :: 1.199 HB2 :: 1.199 HB3 :: 1.199 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.384 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.26 C 0.2 I 0.13 D 0.03 L 0.03 E 0.02 N 0.01 C Shift Assignments>> C :: 175.539 CA :: 58.358 CB :: 39.245 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.866 HA :: 4.537 HB2 :: 3.199 HB3 :: 3.059 HD1 :: 7.259 HD2 :: 7.259 HE1 :: 7.352 HE2 :: 7.352 HZ :: 7.286 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 116.337 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R149 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.35 K 0.12 G 0.06 C Shift Assignments>> CA :: 55.667 CB :: 30.775 CG :: 27.216 CD :: 43.272 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.683 HA :: 4.24 HB2 :: 1.751 HB3 :: 1.751 HG2 :: 1.515 HG3 :: 1.515 HD2 :: 3.167 HD3 :: 3.167 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 120.555 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.K150 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.41 R 0.15 M 0.01 C Shift Assignments>> CA :: 57.616 CB :: 33.533 CG :: 24.758 CD :: 28.475 CE :: 41.932 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 :: 8.085 HA :: 4.155 HB2 :: 1.814 HB3 :: 1.705 HG2 :: 1.396 HG3 :: 1.396 HD2 :: 1.658 HD3 :: 1.658 HE2 :: 2.974 HE3 :: 2.974 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 :: 121.349 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K151 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.41 R 0.15 M 0.01 C Shift Assignments>> C :: 179.824 CA :: 57.616 CB :: 33.533 CG :: 24.758 CD :: 28.475 CE :: 41.932 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 :: 8.131 HA :: 4.155 HB2 :: 1.814 HB3 :: 1.705 HG2 :: 1.396 HG3 :: 1.396 HD2 :: 1.658 HD3 :: 1.658 HE2 :: 2.974 HE3 :: 2.974 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 :: 122.064 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.H152 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.15 R 0.15 W 0.13 C 0.12 E 0.12 Q 0.11 M 0.09 K 0.07 C Shift Assignments>> C :: 175.498 CA :: 56.015 CB :: 30.549 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.397 HA :: 4.575 HB2 :: 3.069 HB3 :: 3.01 HD2 :: 6.97 HE1 :: 7.99 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.039 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.L153 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.26 R 0.05 A 0.02 G 0.02 HN Overlap>> 1.E66 1.E66 C Shift Assignments>> C :: 175.236 CA :: 55.02 CB :: 42.359 CG :: 26.779 CD1 :: 24.948 CD2 :: 23.285 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 :: 8.24 HA :: 4.339 HB2 :: 1.597 HB3 :: 1.597 HG :: 1.472 HD11 :: 0.888 HD12 :: 0.888 HD13 :: 0.888 HD21 :: 0.834 HD22 :: 0.834 HD23 :: 0.834 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 :: 123.747 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E154 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.33 M 0.09 K 0.09 Q 0.06 I 0.05 C Shift Assignments>> C :: 176.369 CA :: 57.05 CB :: 30.153 CG :: 36.057 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 :: 8.503 HA :: 4.18 HB2 :: 1.921 HB3 :: 1.921 HG2 :: 2.271 HG3 :: 2.271 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 :: 120.306 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D155 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.2 K 0.14 C 0.11 F 0.09 N 0.07 Y 0.07 R 0.04 C Shift Assignments>> CA :: 54.638 CB :: 41.241 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 :: 8.159 HA :: 4.55 HB2 :: 2.625 HB3 :: 2.559 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 :: 120.101 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E156 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 M 0.11 K 0.08 Q 0.05 I 0.03 C Shift Assignments>> C :: 175.388 CA :: 56.396 CB :: 30.314 CG :: 36.129 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 :: 8.124 HA :: 4.312 HB2 :: 2.068 HB3 :: 1.937 HG2 :: 2.263 HG3 :: 2.263 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 :: 120.838 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L157 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.29 R 0.12 G 0.08 C Shift Assignments>> CA :: 56.663 CB :: 43.337 CG :: 27.313 CD1 :: 25.082 CD2 :: 25.082 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 :: 7.82 HA :: 4.182 HB2 :: 1.574 HB3 :: 1.574 HG :: 1.551 HD11 :: 0.895 HD12 :: 0.895 HD13 :: 0.895 HD21 :: 0.895 HD22 :: 0.895 HD23 :: 0.895 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 :: 128.92 Ave N Shift Values>> N :: 121.98(4.07) ########################################################################### Overall Results: #Consistent: 146 #Clerical: 0 #Suspicious: 11 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 149 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 8 Shift Relative Order (SRO) Results: #Consistent: 156 #Suspicious: 1 C Shift Results: #Consistent: 588 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent:1008 #Duplicate: 0 #Unknown: 0 #Suspicious: 14 #Anomalous: 0 N Shift Results: #Consistent: 149 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G16 HA3 = 2.168(S), Expected = 3.93, Std = 0.4000, ChiSquare = 1.0578e-05 1.I23 HG21 = -0.662(S), Expected = 0.80, Std = 0.2900, ChiSquare = 4.6219e-07 1.I23 HG22 = -0.662(S), Expected = 0.80, Std = 0.2900, ChiSquare = 4.6219e-07 1.I23 HG23 = -0.662(S), Expected = 0.80, Std = 0.2900, ChiSquare = 4.6219e-07 1.K48 HB3 = 0.566(S), Expected = 1.78, Std = 0.2600, ChiSquare = 3.0233e-06 1.S49 H = 10.858(S), Expected = 8.29, Std = 0.6200, ChiSquare = 3.4439e-05 1.M76 CG = 26.84(S), Expected = 32.07, Std = 1.4500, ChiSquare = 3.0988e-04 1.N78 HB3 = 1.653(S), Expected = 2.78, Std = 0.3400, ChiSquare = 9.1740e-04 1.N78 HD21 = 4.275(S), Expected = 7.27, Std = 0.5200, ChiSquare = 8.4306e-09 1.N78 SRO Rule Break>> HD21 > HA : 0.996566944580677 1.E80 HB3 = 1.13(S), Expected = 2.04, Std = 0.2300, ChiSquare = 7.6049e-05 1.E80 HG3 = 1.37(S), Expected = 2.31, Std = 0.2100, ChiSquare = 7.5987e-06 1.E112 H = 10.936(S), Expected = 8.34, Std = 0.6100, ChiSquare = 2.0836e-05 1.N115 HB3 = 0.943(S), Expected = 2.78, Std = 0.3400, ChiSquare = 6.5557e-08 1.K123 HB2 = 0.939(S), Expected = 1.79, Std = 0.2500, ChiSquare = 6.6407e-04 1.Y124 HB2 = 4.195(S), Expected = 2.91, Std = 0.3700, ChiSquare = 5.1473e-04