Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.73 G 0.25 C Shift Assignments>> C :: 175.166 CA :: 61.214 CB :: 29.738 CG :: 24.707 CD :: 47.357 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 :: 4.358 HB2 :: 2.21 HB3 :: 1.893 HG2 :: 1.929 HG3 :: 1.929 HD2 :: 3.502 HD3 :: 3.473 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.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 L 0.28 K 0.08 C 0.07 D 0.06 F 0.05 G 0.03 Y 0.03 I 0.01 C Shift Assignments>> C :: 172.127 CA :: 43.001 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.599 HA2 :: 3.921 HA3 :: 3.921 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.027 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.S4 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 :: 172.434 CA :: 56.126 CB :: 61.367 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.09 HA :: 4.34 HB2 :: 3.788 HB3 :: 3.788 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 :: 115.232 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.28 K 0.23 R 0.11 E 0.04 M 0.02 C Shift Assignments>> C :: 173.783 CA :: 54.487 CB :: 27.511 CG :: 33.654 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 :: 8.497 HA :: 4.146 HB2 :: 1.853 HB3 :: 1.777 HG2 :: 2.119 HG3 :: 2.119 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.118 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 C 0.35 M 0.04 Y 0.02 E 0.02 P 0.02 D 0.02 F 0.01 HN Overlap>> 1.D78 1.D78 C Shift Assignments>> C :: 172.413 CA :: 50.756 CB :: 36.488 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 :: 8.207 HA :: 4.566 HB2 :: 2.658 HB3 :: 2.565 HD21 :: 6.799 HD22 :: 7.442 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.604 ND2 :: 112.642 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.18 N 0.15 Y 0.14 F 0.08 M 0.05 D 0.03 I 0.02 K 0.02 C Shift Assignments>> C :: 173.245 CA :: 55.387 CB :: 37.096 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 :: 8.01 HA :: 4.553 HB2 :: 3.072 HB3 :: 2.944 HD1 :: 7.138 HD2 :: 7.138 HE1 :: 7.247 HE2 :: 7.247 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 :: 120.359 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 C 0.02 C Shift Assignments>> C :: 171.752 CA :: 55.72 CB :: 61.535 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.094 HA :: 4.361 HB2 :: 3.71 HB3 :: 3.71 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.283 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 V 0.07 I 0.07 HN Overlap>> 1.F26 1.F26 C Shift Assignments>> C :: 173.442 CA :: 59.653 CB :: 30.427 CG1 :: 18.443 CG2 :: 18.285 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 :: 7.996 HA :: 4.047 HB :: 2.004 HG11 :: 0.849 HG12 :: 0.849 HG13 :: 0.849 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 :: 121.165 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.16 C 0.01 C Shift Assignments>> C :: 175.515 CA :: 50.149 CB :: 16.859 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.282 HA :: 4.315 HB1 :: 1.308 HB2 :: 1.308 HB3 :: 1.308 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 127.346 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.5 C 0.24 S 0.2 A 0.03 C Shift Assignments>> C :: 172.318 CA :: 59.387 CB :: 67.468 CG2 :: 19.172 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 :: 8.041 HA :: 4.235 HB :: 4.144 HG21 :: 1.113 HG22 :: 1.113 HG23 :: 1.113 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 :: 113.336 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.27 K 0.25 R 0.09 E 0.05 M 0.03 C Shift Assignments>> C :: 174.071 CA :: 54.261 CB :: 27.934 CG :: 33.694 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 :: 8.353 HA :: 4.245 HB2 :: 1.99 HB3 :: 1.867 HG2 :: 2.188 HG3 :: 2.188 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.674 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.27 K 0.25 R 0.08 E 0.05 M 0.03 C Shift Assignments>> C :: 174.095 CA :: 54.153 CB :: 27.988 CG :: 33.791 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 :: 8.343 HA :: 4.234 HB2 :: 1.982 HB3 :: 1.854 HG2 :: 2.169 HG3 :: 2.169 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 :: 121.574 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 C 0.02 C Shift Assignments>> C :: 172.341 CA :: 55.782 CB :: 61.504 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.304 HA :: 4.451 HB2 :: 3.795 HB3 :: 3.795 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 :: 116.784 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.52 C 0.25 S 0.18 A 0.04 C Shift Assignments>> C :: 172 CA :: 59.23 CB :: 67.54 CG2 :: 19.236 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 :: 8.174 HA :: 4.3 HB :: 4.137 HG21 :: 1.106 HG22 :: 1.106 HG23 :: 1.106 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.029 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 P 0.27 Q 0.17 K 0.14 R 0.07 M 0.01 E 0.01 C Shift Assignments>> CA :: 51.964 CB :: 27.553 CG :: 33.616 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 :: 8.307 HA :: 4.537 HB2 :: 2.015 HB3 :: 1.806 HG2 :: 2.25 HG3 :: 2.21 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 :: 124.022 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.P17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.84 G 0.08 P 0.06 C Shift Assignments>> C :: 174.135 CA :: 61.298 CB :: 29.886 CG :: 25.005 CD :: 48.169 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 :: 4.296 HB2 :: 2.177 HB3 :: 1.731 HG2 :: 1.928 HG3 :: 1.861 HD2 :: 3.69 HD3 :: 3.69 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.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 C 0.25 L 0.22 G 0.03 C Shift Assignments>> C :: 173.833 CA :: 51.47 CB :: 41.958 CG :: 24.739 CD1 :: 21.794 CD2 :: 23.898 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 :: 7.514 HA :: 4.512 HB2 :: 1.535 HB3 :: 1.183 HG :: 1.433 HD11 :: 0.645 HD12 :: 0.645 HD13 :: 0.645 HD21 :: 0.715 HD22 :: 0.715 HD23 :: 0.715 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.505 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S19 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 :: 172.862 CA :: 54.325 CB :: 64.207 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.465 HA :: 4.68 HB2 :: 4.145 HB3 :: 3.855 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.433 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.24 K 0.18 R 0.09 E 0.07 I 0.03 M 0.01 C Shift Assignments>> C :: 175.994 CA :: 57.786 CB :: 27.029 CG :: 34.078 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 :: 8.955 HA :: 4.154 HB2 :: 2.076 HB3 :: 2.026 HG2 :: 2.357 HG3 :: 2.357 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 :: 121.127 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.28 C 0.22 Y 0.14 D 0.11 F 0.1 E 0.06 L 0.02 M 0.01 I 0.01 C Shift Assignments>> C :: 176.384 CA :: 54.687 CB :: 38.154 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 :: 8.088 HA :: 4.364 HB2 :: 2.619 HB3 :: 2.466 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 116.637 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 Y 0.19 N 0.18 F 0.15 D 0.13 E 0.04 L 0.04 I 0.02 M 0.01 C Shift Assignments>> C :: 175.926 CA :: 55.457 CB :: 38.62 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 :: 7.674 HA :: 4.34 HB2 :: 2.611 HB3 :: 2.184 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 :: 120.096 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.23 I 0.09 Y 0.08 M 0.06 K 0.06 V 0.06 Q 0.03 F 0.03 W 0.01 C Shift Assignments>> C :: 174.498 CA :: 59.336 CB :: 35.626 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 :: 7.437 HA :: 3.991 HB2 :: 3.046 HB3 :: 3.046 HD1 :: 7.018 HD2 :: 7.018 HE1 :: 7.059 HE2 :: 7.059 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 :: 118.516 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Y 0.18 N 0.15 E 0.13 F 0.11 D 0.05 M 0.03 I 0.03 L 0.01 K 0.01 C Shift Assignments>> C :: 177.105 CA :: 55.619 CB :: 37.654 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 :: 8.383 HA :: 4.544 HB2 :: 2.808 HB3 :: 2.723 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.973 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.M25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.95 A 0.02 M 0.01 C Shift Assignments>> C :: 175.086 CA :: 56.054 CB :: 27.087 CG :: 28.733 CE :: 14.252 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 :: 7.783 HA :: 4.276 HB2 :: 2.369 HB3 :: 2.239 HG2 :: 2.814 HG3 :: 2.618 HE1 :: 2.179 HE2 :: 2.179 HE3 :: 2.179 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.183 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.F26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.22 I 0.14 Y 0.13 F 0.06 M 0.04 V 0.03 K 0.03 Q 0.01 HN Overlap>> 1.V9 1.V9 C Shift Assignments>> C :: 174.944 CA :: 59.501 CB :: 36.221 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 :: 7.911 HA :: 3.869 HB2 :: 3.361 HB3 :: 2.739 HD1 :: 6.799 HD2 :: 6.799 HE1 :: 6.961 HE2 :: 6.961 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.223 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Y27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.2 K 0.1 M 0.1 Q 0.09 V 0.05 Y 0.05 I 0.04 W 0.02 F 0.01 H 0.01 R 0.01 C Shift Assignments>> C :: 176.172 CA :: 58.631 CB :: 35.076 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 :: 8.497 HA :: 4.397 HB2 :: 3.288 HB3 :: 3.052 HD1 :: 7.223 HD2 :: 7.223 HE1 :: 6.709 HE2 :: 6.709 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 117.484 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Q 0.25 K 0.21 R 0.09 E 0.08 I 0.02 M 0.01 C Shift Assignments>> C :: 176.998 CA :: 57.325 CB :: 27.276 CG :: 33.99 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 :: 8.189 HA :: 4.137 HB2 :: 2.242 HB3 :: 2.242 HG2 :: 2.405 HG3 :: 2.148 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 :: 120.997 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I29 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 C Shift Assignments>> C :: 176.592 CA :: 59.872 CB :: 32.543 CG1 :: 25.43 CG2 :: 16.016 CD1 :: 6.72(S) 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 :: 8.154 HA :: 3.846 HB :: 1.974 HG12 :: 1.834 HG13 :: 1.214 HG21 :: 0.778 HG22 :: 0.778 HG23 :: 0.778 HD11 :: 0.667 HD12 :: 0.667 HD13 :: 0.667 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 :: 119.554 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.W30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.29 C 0.16 R 0.15 K 0.13 L 0.05 W 0.05 Q 0.04 P 0.03 H 0.02 E 0.02 C Shift Assignments>> C :: 175.614 CA :: 59.901 CB :: 25.971 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.143 HA :: 3.638 HB2 :: 3.336 HB3 :: 2.975 HD1 :: 7.051 HE1 :: 11.291 HE3 :: 6.582 HZ2 :: 6.483 HZ3 :: 5.956 HH2 :: 6.562 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 :: 122.286 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent 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 :: 176.071 CA :: 56.902 CB :: 27.282 CG :: 34.089 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 :: 7.801 HA :: 3.834 HB2 :: 2.141 HB3 :: 2.053 HG2 :: 2.507 HG3 :: 2.326 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 :: 114.994 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 L 0.11 A 0.04 R 0.03 K 0.02 M 0.01 C Shift Assignments>> C :: 175.838 CA :: 56.193 CB :: 29.473 CG :: 22.633 CD :: 26.787 CE :: 39.616 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 :: 7.356 HA :: 3.851 HB2 :: 1.976 HB3 :: 1.679 HG2 :: 1.536 HG3 :: 1.233 HD2 :: 1.537 HD3 :: 1.537 HE2 :: 2.823 HE3 :: 2.823 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 :: 115.761 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.F33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Y 0.22 E 0.16 F 0.14 I 0.06 N 0.06 D 0.03 M 0.03 K 0.01 L 0.01 C Shift Assignments>> C :: 171.983 CA :: 56.768 CB :: 37.67 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 :: 7.37 HA :: 4.019 HB2 :: 2.651 HB3 :: 2.175 HD1 :: 7.436 HD2 :: 7.436 HE1 :: 7.194 HE2 :: 7.194 HZ :: 6.971 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 :: 115.92 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D34 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.48 C 0.37 G 0.03 D 0.03 Y 0.01 M 0.01 P 0.01 F 0.01 C Shift Assignments>> CA :: 49.284 CB :: 37.092 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 :: 7.69 HA :: 5.025 HB2 :: 2.061 HB3 :: 1.582(S) 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 :: 119.339 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.71 P 0.15 G 0.12 C Shift Assignments>> C :: 176.463 CA :: 62.808 CB :: 29.539 CG :: 24.973 CD :: 48.247 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 :: 4.48 HB2 :: 2.264 HB3 :: 1.93 HG2 :: 1.897 HG3 :: 1.897 HD2 :: 3.053 HD3 :: 3.657 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.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.24 Q 0.18 R 0.07 M 0.02 E 0.02 C Shift Assignments>> C :: 173.435 CA :: 53.482 CB :: 26.223 CG :: 34.25 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 :: 8.878 HA :: 4.329 HB2 :: 2.229 HB3 :: 1.898 HG2 :: 2.1 HG3 :: 2.205 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 :: 116.378 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.8 A 0.15 C 0.02 I 0.01 C Shift Assignments>> C :: 175.322 CA :: 51.106 CB :: 13.642 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.25 HA :: 4.226 HB1 :: 1.374 HB2 :: 1.374 HB3 :: 1.374 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.061 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.05 C Shift Assignments>> C :: 174.791 CA :: 62.105 CB :: 68.802 CG2 :: 19.822 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 :: 9.717 HA :: 4.188 HB :: 4.395 HG21 :: 1.296 HG22 :: 1.296 HG23 :: 1.296 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 :: 113.935 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Q39 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.37 C 0.37 R 0.1 M 0.09 V 0.03 Q 0.01 C Shift Assignments>> C :: 170.623 CA :: 56.404 CB :: 24.219 CG :: 31.98 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 :: 10.487(S) HA :: 3.524 HB2 :: 2.284 HB3 :: 1.76 HG2 :: 2.223 HG3 :: 2.048 HE21 :: 6.733 HE22 :: 7.245 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 :: 113.483 NE2 :: 111.004 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 D 0.22 K 0.16 C 0.1 R 0.08 F 0.07 Y 0.05 N 0.04 C Shift Assignments>> C :: 172.617 CA :: 54.489 CB :: 41.831 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 :: 8.405 HA :: 5.536 HB2 :: 2.721 HB3 :: 2.677 HD1 :: 6.969 HD2 :: 6.969 HE1 :: 7.35 HE2 :: 7.35 HZ :: 7.203 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 117.003 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.94 I 0.03 A 0.01 C Shift Assignments>> C :: 172.378 CA :: 56.964 CB :: 39.507 CG1 :: 23.104 CG2 :: 14.06 CD1 :: 11.037 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 :: 8.433 HA :: 4.443 HB :: 1.356 HG12 :: 1.026 HG13 :: 0.841 HG21 :: 0.13 HG22 :: 0.13 HG23 :: 0.13 HD11 :: -0.096 HD12 :: -0.096 HD13 :: -0.096 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 :: 112.47 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 K 0.2 Q 0.19 E 0.19 M 0.02 R 0.02 I 0.01 C Shift Assignments>> C :: 175.586 CA :: 54.152 CB :: 28.554 CG :: 35.194 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.299 HA :: 4.56 HB2 :: 2.264 HB3 :: 1.925 HG2 :: 2.328 HG3 :: 2.274 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 :: 121.928 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.23 I 0.13 Y 0.12 F 0.05 M 0.04 V 0.04 K 0.03 Q 0.01 C Shift Assignments>> C :: 175.669 CA :: 59.493 CB :: 36.151 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.047 HA :: 3.901 HB2 :: 3.188 HB3 :: 3.055 HD1 :: 6.992 HD2 :: 6.992 HE1 :: 6.665 HE2 :: 6.665 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 123.217 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.S44 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 :: 173.491 CA :: 58.641 CB :: 60.323 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.578 HA :: 4.031 HB2 :: 3.952 HB3 :: 3.952 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 :: 110.989 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 V 0.14 I 0.02 A 0.01 C Shift Assignments>> C :: 173.685 CA :: 59.102 CB :: 30.117 CG1 :: 19.018 CG2 :: 19.049 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 :: 7.468 HA :: 4.61 HB :: 2.54 HG11 :: 1.072 HG12 :: 1.072 HG13 :: 1.072 HG21 :: 1.072 HG22 :: 1.072 HG23 :: 1.072 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 :: 116.71 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 A 0.19 L 0.09 C Shift Assignments>> C :: 175.003 CA :: 55.713 CB :: 39.819 CG :: 24.157 CD1 :: 21.543 CD2 :: 24.845 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 :: 7.66 HA :: 3.821 HB2 :: 1.711 HB3 :: 1.267 HG :: 1.716 HD11 :: 0.959 HD12 :: 0.959 HD13 :: 0.959 HD21 :: 0.849 HD22 :: 0.849 HD23 :: 0.849 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 :: 123.857 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S47 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 :: 175.643 CA :: 58.896 CB :: 60.223 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.334 HA :: 3.923 HB2 :: 3.825 HB3 :: 3.825 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 :: 111.449 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 N 0.22 Y 0.16 F 0.11 D 0.09 E 0.08 M 0.02 I 0.02 L 0.02 C Shift Assignments>> C :: 175.894 CA :: 55.099 CB :: 37.973 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 :: 7.692 HA :: 4.221 HB2 :: 2.915 HB3 :: 2.77 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 :: 119.939 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.25 Y 0.13 I 0.1 F 0.06 M 0.05 K 0.03 V 0.02 Q 0.01 C Shift Assignments>> C :: 173.09 CA :: 58.787 CB :: 36.344 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 :: 8.068 HA :: 3.037 HB2 :: 2.557 HB3 :: 1.742 HD1 :: 6.431 HD2 :: 6.431 HE1 :: 6.674 HE2 :: 6.674 HZ :: 6.253 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 :: 122.365 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.62 M 0.35 C 0.01 C Shift Assignments>> C :: 176.644 CA :: 52.262 CB :: 16.62 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.701 HA :: 3.64 HB1 :: 1.463 HB2 :: 1.463 HB3 :: 1.463 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 117.635 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.19 R 0.16 K 0.1 C 0.1 F 0.04 Y 0.03 N 0.03 G 0.02 C Shift Assignments>> C :: 173.475 CA :: 53.788 CB :: 42.683 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 :: 7.055 HA :: 4.257 HB2 :: 2.597 HB3 :: 2.508 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 112.995 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.A52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.16 C 0.01 C Shift Assignments>> C :: 175.55 CA :: 50.344 CB :: 17.002 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.351 HA :: 4.104 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 :: 119.881 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 C 0.3 L 0.2 C Shift Assignments>> C :: 175.478 CA :: 52.213 CB :: 41.062 CG :: 24.889 CD1 :: 21.652 CD2 :: 24.918 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 :: 6.257 HA :: 3.947 HB2 :: 1.269 HB3 :: 1.269 HG :: 1.259 HD11 :: 0.487 HD12 :: 0.487 HD13 :: 0.487 HD21 :: 0.708 HD22 :: 0.708 HD23 :: 0.708 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 :: 115.608 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 C 0.02 C Shift Assignments>> C :: 174.092 CA :: 55.239 CB :: 61.86 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.953 HA :: 4.535 HB2 :: 3.97 HB3 :: 3.706 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 :: 113.147 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.35 C 0.35 Q 0.12 R 0.09 M 0.04 C Shift Assignments>> CA :: 54.801 CB :: 25.549 CG :: 33.6 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 :: 9.067 HA :: 3.973 HB2 :: 1.916 HB3 :: 1.767 HG2 :: 2.321 HG3 :: 2.321 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 :: 124.684 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.P56 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.86 G 0.12 A 0.01 C Shift Assignments>> C :: 173.11 CA :: 61.168 CB :: 31.916 CG :: 22.235(S) CD :: 47.869 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 :: 4.757 HB2 :: 2.216 HB3 :: 2.163 HG2 :: 2.019 HG3 :: 1.363 HD2 :: 3.456 HD3 :: 3.456 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.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.31 A 0.2 C Shift Assignments>> C :: 173.114 CA :: 54.569 CB :: 41.668 CG :: 25.379 CD1 :: 23.429 CD2 :: 21.739 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 :: 7.54 HA :: 3.95 HB2 :: 1.783 HB3 :: 1.457 HG :: 1.422 HD11 :: 0.752 HD12 :: 0.752 HD13 :: 0.752 HD21 :: 0.725 HD22 :: 0.725 HD23 :: 0.725 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 :: 121.977 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.R58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.25 L 0.25 R 0.06 C Shift Assignments>> C :: 173.01 CA :: 54.596 CB :: 28.786 CG :: 24.983 CD :: 41.18 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 6.627 HA :: 3.676 HB2 :: 1.154 HB3 :: 1.054 HG2 :: 1.673 HG3 :: 1.673 HD2 :: 3.042 HD3 :: 2.97 HE :: 7.05 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 :: 115.178 NE :: 110.93 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.I59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 I 0.14 A 0.01 C Shift Assignments>> C :: 172.502 CA :: 58.268 CB :: 34.971 CG1 :: 23.968 CG2 :: 16.491 CD1 :: 11.913 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 :: 7.078 HA :: 3.955 HB :: 1.423 HG12 :: 1.267 HG13 :: 0.38 HG21 :: 0.619 HG22 :: 0.619 HG23 :: 0.619 HD11 :: -0.013 HD12 :: -0.013 HD13 :: -0.013 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 :: 125.538 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.A60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.23 C 0.02 C Shift Assignments>> C :: 176.246 CA :: 50.068 CB :: 16.058 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.404 HA :: 4.367 HB1 :: 1.15 HB2 :: 1.15 HB3 :: 1.15 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.846 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.K61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.2 C 0.16 Q 0.14 R 0.13 W 0.11 E 0.09 M 0.08 K 0.03 L 0.01 C Shift Assignments>> CA :: 53.827 CB :: 29.803 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 :: 8.326 HA :: 3.875 HB2 :: 1.729 HB3 :: 1.404 HG2 :: 1.269 HG3 :: 1.269 HE2 :: 2.833 HE3 :: 2.833 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 :: 119.464 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.P62 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.91 G 0.07 A 0.01 C Shift Assignments>> C :: 173.394 CA :: 60.475 CB :: 31.292 CG :: 22.565(S) CD :: 48.094 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 :: 4.449 HB2 :: 2.31 HB3 :: 2.182 HG2 :: 1.86 HG3 :: 2.063 HD2 :: 3.477 HD3 :: 3.477 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.N63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 C 0.37 G 0.04 D 0.03 Y 0.01 M 0.01 F 0.01 P 0.01 HN Overlap>> 1.Q64 1.Q64 C Shift Assignments>> C :: 173.983 CA :: 49.206 CB :: 37.128 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 :: 8.071 HA :: 4.912 HB2 :: 2.599 HB3 :: 2.733 HD21 :: 7.504 HD22 :: 7.974 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.583 ND2 :: 110.333 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.Q64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 R 0.3 K 0.25 Q 0.04 M 0.02 HN Overlap>> 1.N63 1.N63 C Shift Assignments>> C :: 176.104 CA :: 58.261 CB :: 26.167 CG :: 31.714 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 :: 8.166 HA :: 3.804 HB2 :: 2.14 HB3 :: 2.031 HG2 :: 2.42 HG3 :: 2.42 HE21 :: 6.845 HE22 :: 7.355 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 :: 120.553 NE2 :: 111.47 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.I65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 I 0.1 C Shift Assignments>> C :: 175.618 CA :: 61.573 CB :: 34.328 CG1 :: 26.389 CG2 :: 15.04 CD1 :: 9.529 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 :: 8.233 HA :: 3.731 HB :: 1.816 HG12 :: 1.48 HG13 :: 1.22 HG21 :: 0.793 HG22 :: 0.793 HG23 :: 0.793 HD11 :: 0.773 HD12 :: 0.773 HD13 :: 0.773 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 :: 118.05 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.22 CA :: 59.776 CB :: 60.56 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.483 HA :: 4.086 HB2 :: 3.692 HB3 :: 3.577 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 :: 115.185 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 A 0.33 L 0.02 C Shift Assignments>> C :: 177.968 CA :: 55.443 CB :: 38.969 CG :: 24.573 CD1 :: 20.641 CD2 :: 22.337 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 :: 7.648 HA :: 4.232 HB2 :: 1.924 HB3 :: 1.331 HG :: 1.729 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 HD21 :: 0.579 HD22 :: 0.579 HD23 :: 0.579 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.488 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 I 0.47 C Shift Assignments>> C :: 176.723 CA :: 62.324 CB :: 35.743 CG1 :: 27.074 CG2 :: 14.821 CD1 :: 11.119 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 :: 8.327 HA :: 3.853 HB :: 1.919 HG12 :: 1.689 HG13 :: 1.204 HG21 :: 0.903 HG22 :: 0.903 HG23 :: 0.903 HD11 :: 0.8 HD12 :: 0.8 HD13 :: 0.8 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 :: 121.41 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.N69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 C 0.34 M 0.09 E 0.06 Y 0.03 K 0.02 F 0.01 D 0.01 Q 0.01 C Shift Assignments>> C :: 173.626 CA :: 52.005 CB :: 36.171 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 :: 7.729 HA :: 4.541 HB2 :: 2.842 HB3 :: 2.74 HD21 :: 6.766 HD22 :: 7.484 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.085 ND2 :: 111.496 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.M70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 C 0.44 A 0.07 C Shift Assignments>> C :: 173.19 CA :: 55.592 CB :: 31.001 CG :: 31.222 CE :: 15.829 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 :: 7.392 HA :: 4.121 HB2 :: 2.16 HB3 :: 1.992 HG2 :: 3.014 HG3 :: 2.49 HE1 :: 1.669 HE2 :: 1.669 HE3 :: 1.669 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 :: 118.195 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 C 0.26 Y 0.04 D 0.04 M 0.03 E 0.03 F 0.02 C Shift Assignments>> C :: 172.826 CA :: 51.889 CB :: 37.064 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 :: 7.929 HA :: 4.336 HB2 :: 2.914 HB3 :: 2.308 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 :: 119.225 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.L72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.44 C 0.39 L 0.15 C Shift Assignments>> CA :: 50.741 CB :: 39.174 CG :: 24.953 CD1 :: 24.468 CD2 :: 22.005 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 :: 8.72 HA :: 4.334 HB2 :: 1.746 HB3 :: 1.179 HG :: 1.588 HD11 :: 1.008 HD12 :: 1.008 HD13 :: 1.008 HD21 :: 0.853 HD22 :: 0.853 HD23 :: 0.853 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.474 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.P73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.91 G 0.05 P 0.02 C Shift Assignments>> C :: 173.694 CA :: 60.369 CB :: 29.008 CG :: 25.285 CD :: 48.368 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 :: 4.415 HB2 :: 2.176 HB3 :: 1.895 HG2 :: 2.076 HG3 :: 1.97 HD2 :: 3.381 HD3 :: 3.949 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.M74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.34 A 0.11 C Shift Assignments>> C :: 174.649 CA :: 52.11 CB :: 33.815 CG :: 29.797 CE :: 14.689 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 :: 8.218 HA :: 5.134 HB2 :: 1.868 HB3 :: 1.868 HG2 :: 2.438 HG3 :: 2.254 HE1 :: 1.713 HE2 :: 1.713 HE3 :: 1.713 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 121.128 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 A 0.07 V 0.05 I 0.02 C Shift Assignments>> C :: 173.532 CA :: 57.759 CB :: 31.301 CG1 :: 19.154 CG2 :: 17.683 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 :: 8.938 HA :: 4.527 HB :: 2.197 HG11 :: 0.936 HG12 :: 0.936 HG13 :: 0.936 HG21 :: 0.729 HG22 :: 0.729 HG23 :: 0.729 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.268 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S76 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 :: 172.45 CA :: 57.038 CB :: 60.67 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.149 HA :: 4.074 HB2 :: 3.807 HB3 :: 3.75 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 :: 114.743 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.G77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 L 0.27 C 0.07 K 0.06 D 0.05 G 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 171.995 CA :: 43.161 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.652 HA2 :: 4.042 HA3 :: 3.569 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.344 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 C 0.26 Y 0.06 E 0.05 D 0.04 M 0.04 F 0.03 K 0.01 HN Overlap>> 1.N6 1.N6 C Shift Assignments>> C :: 172.023 CA :: 52.582 CB :: 37.034 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 :: 8.288 HA :: 4.491 HB2 :: 3.013 HB3 :: 2.856 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.644 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.R79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.34 R 0.14 L 0.02 C Shift Assignments>> C :: 172.956 CA :: 52.901 CB :: 30.606 CG :: 25.556 CD :: 41.018 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 :: 7.256 HA :: 5.056 HB2 :: 1.431 HB3 :: 1.431 HG2 :: 1.501 HG3 :: 1.313 HD2 :: 2.9 HD3 :: 2.703 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 :: 116.578 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.I80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.5 C 0.46 A 0.03 C Shift Assignments>> C :: 172.526 CA :: 58.138 CB :: 39.582 CG1 :: 26.008 CG2 :: 17.933 CD1 :: 13.991 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 :: 9.186 HA :: 4.711 HB :: 1.653 HG12 :: 1.609 HG13 :: 1.1 HG21 :: 1.179 HG22 :: 1.179 HG23 :: 1.179 HD11 :: 0.944 HD12 :: 0.944 HD13 :: 0.944 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 :: 119.683 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.H81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.16 Q 0.14 R 0.13 W 0.12 C 0.12 E 0.11 K 0.1 M 0.06 I 0.01 C Shift Assignments>> C :: 175.058 CA :: 55.51 CB :: 29.894 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 :: 9.757 HA :: 4.18 HB2 :: 2.92 HB3 :: 2.852 HD2 :: 6.146 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 :: 128.31 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.C82 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.26 Y 0.24 C 0.18 I 0.07 D 0.07 L 0.07 K 0.04 N 0.01 C Shift Assignments>> C :: 173.202 CA :: 57.694 CB :: 39.975 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.91 HA :: 3.104 HB2 :: 1.589 HB3 :: 1.457(S) Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 124.909 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.M83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 M 0.26 A 0.02 C Shift Assignments>> C :: 177.083 CA :: 55.355 CB :: 28.92 CG :: 30.522 CE :: 14.409 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 9.901 HA :: 4.094 HB2 :: 2.012 HB3 :: 1.841 HG2 :: 2.546 HG3 :: 2.421 HE1 :: 1.849 HE2 :: 1.849 HE3 :: 1.849 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.016 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.D84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 N 0.2 Y 0.18 F 0.13 D 0.12 E 0.05 L 0.03 I 0.02 M 0.01 C Shift Assignments>> C :: 177.032 CA :: 55.263 CB :: 38.501 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 :: 7.191 HA :: 4.594 HB2 :: 2.843 HB3 :: 2.587 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.342 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 I 0.43 C Shift Assignments>> C :: 174.183 CA :: 62.255 CB :: 34.945 CG1 :: 27.376 CG2 :: 14.704 CD1 :: 12.165 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 :: 7.419 HA :: 3.46 HB :: 1.811 HG12 :: 1.605 HG13 :: 0.868 HG21 :: 0.325 HG22 :: 0.325 HG23 :: 0.325 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 :: 121.622 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.L86 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.7 A 0.28 C Shift Assignments>> C :: 177.801 CA :: 56.171 CB :: 38.498 CG :: 24.05 CD1 :: 22.902 CD2 :: 18.057(S) 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 :: 8.651 HA :: 3.406 HB2 :: 1.488 HB3 :: 0.975 HG :: 1.028 HD11 :: 0.483 HD12 :: 0.483 HD13 :: 0.483 HD21 :: -0.207(S) HD22 :: -0.207(S) HD23 :: -0.207(S) 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 :: 120.347 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.F87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.25 Y 0.14 I 0.11 F 0.06 M 0.04 K 0.03 V 0.02 Q 0.01 C Shift Assignments>> C :: 175.187 CA :: 58.897 CB :: 36.382 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 :: 8.133 HA :: 4.15 HB2 :: 3.289 HB3 :: 3.109 HD1 :: 7.227 HD2 :: 7.227 HE1 :: 6.698 HE2 :: 6.698 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.177 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.37 C 0.01 C Shift Assignments>> C :: 173.778 CA :: 53.085 CB :: 17.284 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.879 HA :: 4.034 HB1 :: 1.762 HB2 :: 1.762 HB3 :: 1.762 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.983 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.18 M 0.14 Q 0.13 K 0.13 Y 0.03 V 0.03 W 0.02 H 0.01 I 0.01 R 0.01 F 0.01 C Shift Assignments>> C :: 176.722 CA :: 57.316 CB :: 34.844 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.512 HA :: 4.334 HB2 :: 3.393 HB3 :: 2.936 HD1 :: 7.284 HD2 :: 7.284 HE1 :: 7.152 HE2 :: 7.152 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 :: 118.894 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.T90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.68 C 0.16 S 0.14 C Shift Assignments>> C :: 173.803 CA :: 64.351 CB :: 66.002 CG2 :: 19.065 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 :: 8.236 HA :: 3.749 HB :: 4.103 HG21 :: 1.077 HG22 :: 1.077 HG23 :: 1.077 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.544 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 L 0.09 A 0.02 R 0.02 K 0.01 C Shift Assignments>> C :: 176.324 CA :: 57.233 CB :: 29.376 CG :: 22.395 CD :: 26.705 CE :: 39.483 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 :: 7.949 HA :: 3.722 HB2 :: 1.637 HB3 :: 1.637 HG2 :: 1.216 HG3 :: 1.162 HD2 :: 1.449 HD3 :: 1.449 HE2 :: 2.773 HE3 :: 2.688 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 :: 122.239 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.R92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.32 K 0.24 C Shift Assignments>> C :: 175.655 CA :: 56.398 CB :: 27.167 CG :: 24.838 CD :: 40.34 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 :: 7.297 HA :: 3.953 HB2 :: 1.754 HB3 :: 1.679 HG2 :: 1.54 HG3 :: 1.316 HD2 :: 2.995 HD3 :: 2.93 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.216 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.V93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.41 I 0.01 C Shift Assignments>> C :: 175.21 CA :: 62.552 CB :: 29.698 CG1 :: 20.462 CG2 :: 19.113 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 :: 7.029 HA :: 3.718 HB :: 2.107 HG11 :: 0.945 HG12 :: 0.945 HG13 :: 0.945 HG21 :: 0.814 HG22 :: 0.814 HG23 :: 0.814 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.098 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.L94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.62 C 0.34 L 0.02 C Shift Assignments>> C :: 176.066 CA :: 53.853 CB :: 39.793 CG :: 24.452 CD1 :: 22.916 CD2 :: 20.169 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 :: 7.899 HA :: 4.086 HB2 :: 1.655 HB3 :: 1.516 HG :: 1.665 HD11 :: 0.774 HD12 :: 0.774 HD13 :: 0.774 HD21 :: 0.774 HD22 :: 0.774 HD23 :: 0.774 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.566 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 L 0.27 C 0.07 K 0.06 D 0.05 G 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 171.81 CA :: 43.163 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.883 HA2 :: 3.908 HA3 :: 3.908 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.673 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.27 K 0.25 R 0.06 E 0.06 M 0.04 C Shift Assignments>> C :: 173.408 CA :: 53.77 CB :: 28.429 CG :: 33.854 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.925 HA :: 4.313 HB2 :: 2.043 HB3 :: 1.797 HG2 :: 2.178 HG3 :: 2.178 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 :: 119.759 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.S97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.696 CB :: 62.424 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.878 HA :: 4.178 HB2 :: 3.757 HB3 :: 3.757 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 121.936 Ave N Shift Values>> N :: 116.3(3.95) ########################################################################### Overall Results: #Consistent: 90 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 4 #Indeterminable: 0 Typing Results: #Consistent: 92 #Suspicious: 0 #Mistyped: 4 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 97 #Suspicious: 0 C Shift Results: #Consistent: 377 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 H Shift Results: #Consistent: 667 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 96 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I29 Typing: Mistyped 1.I29 CD1 = 6.72(S), Expected = 13.41, Std = 1.9100, ChiSquare = 4.6071e-04 1.D34 HB3 = 1.582(S), Expected = 2.70, Std = 0.2900, ChiSquare = 1.1565e-04 1.Q39 H = 10.487(S), Expected = 8.22, Std = 0.6200, ChiSquare = 2.5573e-04 1.P56 Typing: Mistyped 1.P56 CG = 22.235(S), Expected = 27.14, Std = 1.1800, ChiSquare = 3.2277e-05 1.P62 Typing: Mistyped 1.P62 CG = 22.565(S), Expected = 27.14, Std = 1.1800, ChiSquare = 1.0570e-04 1.C82 HB3 = 1.457(S), Expected = 2.98, Std = 0.4500, ChiSquare = 7.1322e-04 1.L86 Typing: Mistyped 1.L86 CD2 = 18.057(S), Expected = 24.10, Std = 1.7800, ChiSquare = 6.8643e-04 1.L86 HD21 = -0.207(S), Expected = 0.76, Std = 0.2800, ChiSquare = 5.5322e-04 1.L86 HD22 = -0.207(S), Expected = 0.76, Std = 0.2800, ChiSquare = 5.5322e-04 1.L86 HD23 = -0.207(S), Expected = 0.76, Std = 0.2800, ChiSquare = 5.5322e-04