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.N2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.19 C 0.15 Y 0.08 F 0.06 L 0.04 E 0.01 HN Overlap>> 1.R31 1.R31 C Shift Assignments>> CA :: 53.178 CB :: 38.873 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 :: 8.656 HA :: 4.748 HB2 :: 2.813 HB3 :: 2.704 HD21 :: 7.588 HD22 :: 6.944 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 :: 118.070 ND2 :: 113.008 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.N3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.19 C 0.16 Y 0.08 F 0.07 L 0.04 E 0.01 C Shift Assignments>> CA :: 53.430 CB :: 38.893 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 :: 8.589 HA :: 4.765 HB2 :: 2.885 HB3 :: 2.691 HD21 :: 7.671 HD22 :: 6.984 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 :: 120.442 ND2 :: 113.481 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.P4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.29 V 0.26 T 0.21 I 0.16 C 0.02 F 0.01 Y 0.01 C Shift Assignments>> CA :: 63.938 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.602 HA :: 3.932 HB2 :: 4.474 HB3 :: 4.436 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 :: 115.512 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.17 C 0.12 K 0.11 F 0.11 Y 0.09 N 0.09 R 0.02 C Shift Assignments>> CA :: 54.933 CB :: 40.842 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 :: 4.401 HB2 :: 2.428 HB3 :: 2.369 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 :: 121.696 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.38 F 0.36 C 0.24 C Shift Assignments>> CA :: 56.975 CB :: 41.126 CD1 :: 131.656 CE1 :: 131.779 CZ :: 129.908 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 :: 7.863 HA :: 4.887 HB2 :: 3.303 HB3 :: 2.823 HD1 :: 7.132 HD2 :: 7.132 HE1 :: 7.524 HE2 :: 7.524 HZ :: 7.608 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 :: 116.797 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.19 M 0.02 C Shift Assignments>> CA :: 57.110 CB :: 32.534 CG :: 24.894 CD :: 28.780 CE :: 41.780 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 :: 9.546 HA :: 4.310 HB2 :: 1.990 HB3 :: 1.907 HG2 :: 1.587 HG3 :: 1.530 HD2 :: 1.738 HD3 :: 1.735 HE2 :: 3.056 HE3 :: 3.053 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 :: 122.625 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> CA :: 56.537 CB :: 65.790 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.728 HA :: 4.446 HB2 :: 4.068 HB3 :: 3.865 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 109.727 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F10 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> F 0.43 Y 0.34 C 0.22 C Shift Assignments>> CA :: 60.433 CB :: 39.808 CD1 :: 131.661 CE1 :: 130.480 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 :: 9.025 HA :: 3.336 HB2 :: 2.118 HB3 :: 1.682(S) HD1 :: 6.839 HD2 :: 6.839 HE1 :: 7.202 HE2 :: 7.202 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 :: 120.813 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 R 0.15 H 0.14 C 0.14 Q 0.14 K 0.11 M 0.05 I 0.04 V 0.01 C Shift Assignments>> CA :: 57.742 CB :: 29.867 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 :: 6.758 HA :: 4.121 HB2 :: 3.095 HB3 :: 2.986 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 :: 114.732 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.D12 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 0.06 I 0.02 N 0.01 C Shift Assignments>> CA :: 56.938 CB :: 41.412 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 :: 7.783 HA :: 4.520 HB2 :: 3.094 HB3 :: 2.909 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 :: 121.693 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.38 C 0.32 F 0.28 C Shift Assignments>> CA :: 59.917 CB :: 37.604 CD1 :: 132.063 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 :: 6.835 HA :: 3.197 HB2 :: 2.891 HB3 :: 2.440 HD1 :: 6.733 HD2 :: 6.733 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 :: 121.281 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> CA :: 66.391 CB :: 31.386 CG1 :: 24.021 CG2 :: 20.310 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 :: 7.737 HA :: 2.742 HB :: 1.946 HG11 :: 0.391 HG12 :: 0.391 HG13 :: 0.391 HG21 :: 0.337 HG22 :: 0.337 HG23 :: 0.337 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 :: 120.608 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.37 I 0.03 C 0.02 HN Overlap>> 1.F40 1.F40 C Shift Assignments>> CA :: 54.990 CB :: 17.922 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.534 HA :: 3.992 HB1 :: 1.488 HB2 :: 1.488 HB3 :: 1.488 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.644 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.778 CB :: 63.399 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.247 HA :: 4.304 HB2 :: 4.163 HB3 :: 4.052 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 :: 111.591 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.65 C 0.34 C Shift Assignments>> CA :: 61.465 CB :: 38.461 CD1 :: 132.533 CE1 :: 117.810 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 :: 8.853 HA :: 4.186 HB2 :: 2.430 HB3 :: 2.402 HD1 :: 7.060 HD2 :: 7.060 HE1 :: 6.463 HE2 :: 6.463 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 :: 123.905 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.34 I 0.04 C Shift Assignments>> CA :: 59.745 CB :: 33.334 CE :: 15.76 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 :: 9.332 HA :: 4.161 HB2 :: 2.477 HB3 :: 2.074 HG2 :: 2.444 HG3 :: 2.410 HE1 :: 1.901 HE2 :: 1.901 HE3 :: 1.901 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 :: 117.792 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 R 0.21 K 0.08 V 0.02 G 0.01 C Shift Assignments>> CA :: 59.516 CB :: 32.131 CG :: 24.900 CD :: 24.903 CE :: 41.780 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 :: 7.355 HA :: 4.074 HB2 :: 2.022 HB3 :: 2.017 HG2 :: 1.518 HG3 :: 1.517 HD2 :: 1.759 HD3 :: 1.749 HE2 :: 3.037 HE3 :: 2.988 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.836 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.T20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 63.731 CB :: 69.119 CG2 :: 21.416 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.286 HA :: 4.117 HB :: 4.757 HG21 :: 1.110 HG22 :: 1.110 HG23 :: 1.110 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 :: 111.084 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.Y21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 C Shift Assignments>> CA :: 60.380 CB :: 39.393 CD1 :: 132.540 CE1 :: 117.711 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 :: 8.361 HA :: 4.068 HB2 :: 2.543 HB3 :: 2.496 HD1 :: 6.880 HD2 :: 6.880 HE1 :: 6.714 HE2 :: 6.714 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 :: 123.866 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.810 CB :: 62.499 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.051 HA :: 3.456 HB2 :: 3.635 HB3 :: 3.078 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 :: 110.361 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.35 K 0.13 G 0.04 L 0.04 C Shift Assignments>> CA :: 57.466 CB :: 29.652 CG :: 27.081 CD :: 42.997 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 :: 7.172 HA :: 3.998 HB2 :: 1.865 HB3 :: 1.739 HG2 :: 1.650 HG3 :: 1.643 HD2 :: 3.185 HD3 :: 3.187 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 :: 120.106 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.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.31 K 0.14 G 0.06 L 0.04 C Shift Assignments>> CA :: 55.255 CB :: 30.014 CG :: 26.392 CD :: 43.260 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 :: 7.571 HA :: 4.314 HB2 :: 1.853 HB3 :: 1.615 HG2 :: 1.507 HG3 :: 1.459 HD2 :: 3.024 HD3 :: 3.026 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 :: 115.328 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.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 G 0.22 A 0.2 C 0.2 R 0.01 C Shift Assignments>> CA :: 53.584 CB :: 43.869 CG :: 26.271 CD1 :: 21.837 CD2 :: 24.462 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 :: 7.168 HA :: 4.436 HB2 :: 1.592 HB3 :: 1.332 HG :: 1.544 HD11 :: 0.641 HD12 :: 0.641 HD13 :: 0.641 HD21 :: 0.401 HD22 :: 0.401 HD23 :: 0.401 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 :: 118.949 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.34 K 0.1 M 0.07 Q 0.05 I 0.04 C Shift Assignments>> CA :: 56.261 CB :: 29.823 CG :: 36.281 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) H Shift Assignments>> H :: 8.426 HA :: 4.328 HB2 :: 2.277 HB3 :: 2.089 HG2 :: 2.493 HG3 :: 2.438 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 :: 122.139 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> CA :: 64.048 CB :: 37.862 CG1 :: 28.820 CG2 :: 17.360 CD1 :: 13.410 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 :: 8.699 HA :: 4.114 HB :: 1.970 HG12 :: 1.543 HG13 :: 1.377 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 HD11 :: 1.013 HD12 :: 1.013 HD13 :: 1.013 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 :: 123.903 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> CA :: 45.330 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.793 HA2 :: 4.016 HA3 :: 4.005 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.909 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T29 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>> CA :: 65.696 CB :: 68.398 CG2 :: 23.143 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.619 HA :: 4.269 HB :: 4.331 HG21 :: 1.380 HG22 :: 1.380 HG23 :: 1.380 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.569 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.36 F 0.34 C 0.28 C Shift Assignments>> CA :: 59.772 CB :: 38.199 CD1 :: 131.380 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 :: 8.765 HA :: 4.248 HB2 :: 3.268 HB3 :: 3.138 HD1 :: 7.173 HD2 :: 7.173 HZ :: 7.302 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 :: 122.952 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.38 G 0.1 K 0.06 HN Overlap>> 1.N2 1.N2 C Shift Assignments>> CA :: 60.204 CB :: 29.551 CG :: 28.033 CD :: 43.325 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 :: 8.590 HA :: 3.709 HB2 :: 1.983 HB3 :: 1.928 HG2 :: 1.917 HG3 :: 1.649 HD2 :: 3.209 HD3 :: 3.204 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 :: 118.043 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.H32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 Q 0.15 R 0.15 E 0.15 C 0.13 K 0.11 M 0.07 I 0.01 C Shift Assignments>> CA :: 56.370 CB :: 29.950 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 :: 7.690 HA :: 4.564 HB2 :: 3.120 HB3 :: 3.110 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 :: 118.937 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.H33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.16 E 0.16 C 0.14 Q 0.13 M 0.09 K 0.08 I 0.01 V 0.01 HN Overlap>> 1.H107 1.H107 C Shift Assignments>> CA :: 56.841 CB :: 30.560 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 :: 8.250 HA :: 4.999 HB2 :: 3.681 HB3 :: 3.657 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 :: 119.438 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.4 R 0.13 M 0.02 C Shift Assignments>> CA :: 59.938 CB :: 31.894 CG :: 24.638 CD :: 29.280 CE :: 41.520 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 :: 8.535 HA :: 3.657 HB2 :: 1.597 HB3 :: 1.574 HG2 :: 1.178 HG3 :: 1.175 HD2 :: 1.460 HD3 :: 1.459 HE2 :: 2.750 HE3 :: 2.753 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.661 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T67 1.T67 C Shift Assignments>> CA :: 58.570 CB :: 63.800 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.841 HA :: 4.759 HB2 :: 3.849 HB3 :: 3.794 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 :: 113.843 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.C36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.14 E 0.13 K 0.11 M 0.1 V 0.1 H 0.09 Q 0.06 I 0.03 C Shift Assignments>> CA :: 58.990 CB :: 31.495 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.677 HA :: 4.115 HB2 :: 2.127 HB3 :: 2.086 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 :: 120.588 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.M37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 I 0.26 M 0.02 C Shift Assignments>> CA :: 59.489 CB :: 39.335 CG :: 32.070 CE :: 16.20 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 :: 7.897 HA :: 4.493 HB2 :: 3.266 HB3 :: 3.149 HG2 :: 2.440 HG3 :: 2.410 HE1 :: 2.140 HE2 :: 2.140 HE3 :: 2.140 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 :: 119.661 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.R38 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.2 K 0.14 R 0.13 M 0.12 E 0.11 H 0.09 V 0.09 Q 0.05 I 0.02 C Shift Assignments>> CA :: 58.667 CB :: 31.883 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 :: 7.750 HA :: 1.777(A) HB2 :: 1.889 HB3 :: 1.294 HG2 :: 1.509 HG3 :: 1.506 HD2 :: 3.130 HD3 :: 3.130 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.116 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) SRO Rule Breaks>> (HA > HB2 : 0.9994) (HA > HD2 : 0.9912) FLAG polypeptide(L) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.26 K 0.13 I 0.12 L 0.07 C Shift Assignments>> CA :: 58.256 CB :: 29.266 CE :: 41.780 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 :: 7.953 HA :: 3.886 HB2 :: 2.059 HB3 :: 2.055 HG2 :: 1.380 HG3 :: 1.370 HD2 :: 1.610 HD3 :: 1.610 HE2 :: 2.930 HE3 :: 2.930 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 :: 114.544 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 Y 0.33 C 0.25 HN Overlap>> 1.A15 1.A15 C Shift Assignments>> CA :: 59.676 CB :: 39.088 CD1 :: 131.380 CE1 :: 130.480 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 :: 7.528 HA :: 4.172 HB2 :: 3.192 HB3 :: 3.068 HD1 :: 6.434 HD2 :: 6.434 HE1 :: 6.950 HE2 :: 6.950 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 :: 118.644 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 L 0.29 R 0.13 C 0.12 Q 0.04 I 0.03 H 0.02 M 0.02 C Shift Assignments>> CA :: 56.409 CG :: 25.153 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 :: 7.190 HA :: 4.489 HG2 :: 1.503 HG3 :: 1.441 HD2 :: 1.765 HD3 :: 1.699 HE2 :: 2.930 HE3 :: 2.930 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.322 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.28 K 0.13 I 0.12 Q 0.09 M 0.02 C Shift Assignments>> CA :: 59.461 CB :: 29.266 CG :: 35.399 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 :: 8.948 HA :: 4.033 HB2 :: 1.946 HB3 :: 1.862 HG2 :: 2.245 HG3 :: 2.239 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 130.152 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y43 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.C44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.E45 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 L 0.17 R 0.11 C 0.09 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.733 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.946 HA2 :: 4.140 HA3 :: 3.722 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.206 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.27 R 0.13 G 0.12 A 0.01 C Shift Assignments>> CA :: 56.056 CB :: 43.632 CG :: 26.770 CD1 :: 26.687 CD2 :: 23.178 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 :: 7.080 HA :: 3.861 HB2 :: 1.519 HB3 :: 1.307 HG :: 0.958 HD11 :: 0.180 HD12 :: 0.180 HD13 :: 0.180 HD21 :: 0.052 HD22 :: 0.052 HD23 :: 0.052 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 :: 121.164 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.36 C 0.3 Q 0.17 E 0.08 K 0.05 C Shift Assignments>> CA :: 53.215 CB :: 31.409 CG :: 34.109 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 :: 8.868 HA :: 4.436 HB2 :: 2.292 HB3 :: 1.253 HG2 :: 2.475 HG3 :: 2.469 HE21 :: 7.581 HE22 :: 7.333 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 127.303 NE2 :: 115.850 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.39 Y 0.36 C 0.23 C Shift Assignments>> CA :: 63.188 CB :: 39.226 CD1 :: 132.074 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 :: 8.150 HA :: 3.961 HB2 :: 3.301 HB3 :: 3.232 HD1 :: 7.501 HD2 :: 7.501 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 :: 118.228 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.H50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.16 Q 0.15 K 0.15 H 0.14 C 0.13 R 0.12 I 0.05 M 0.03 L 0.01 V 0.01 C Shift Assignments>> CA :: 57.710 CB :: 29.239 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 :: 8.120 HA :: 4.508 HB2 :: 3.335 HB3 :: 3.114 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 :: 110.193 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.E51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.39 E 0.37 M 0.13 K 0.04 I 0.02 Q 0.02 C Shift Assignments>> CA :: 55.111 CB :: 30.625 CG :: 36.708 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 6.979 HA :: 4.010 HB2 :: 1.913 HB3 :: 1.753 HG2 :: 1.904 HG3 :: 1.266(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 :: 118.123 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.L52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 L 0.29 C Shift Assignments>> CA :: 54.679 CB :: 38.872 CG :: 27.959 CD1 :: 24.516 CD2 :: 26.661 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 :: 6.968 HA :: 3.831 HB2 :: 1.944 HB3 :: 0.864 HG :: 1.287 HD11 :: 0.295 HD12 :: 0.295 HD13 :: 0.295 HD21 :: 0.181 HD22 :: 0.181 HD23 :: 0.181 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 :: 122.875 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.63 C 0.35 A 0.01 C Shift Assignments>> CA :: 59.354 CB :: 72.568 CG2 :: 21.440 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.274 HA :: 4.545 HB :: 4.771 HG21 :: 1.176 HG22 :: 1.176 HG23 :: 1.176 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.569 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.29 I 0.21 K 0.08 Q 0.04 M 0.02 C Shift Assignments>> CA :: 60.156 CB :: 29.429 CG :: 35.832 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 :: 9.308 HA :: 3.919 HB2 :: 2.239 HB3 :: 2.101 HG2 :: 2.424 HG3 :: 2.246 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 :: 121.281 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.21 C 0.16 D 0.1 L 0.1 K 0.07 I 0.05 N 0.02 C Shift Assignments>> CA :: 57.237 CB :: 40.265 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 :: 8.220 HA :: 4.310 HB2 :: 2.749 HB3 :: 2.571 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 :: 117.708 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.46 Y 0.32 C 0.2 C Shift Assignments>> CA :: 61.453 CB :: 39.785 CD1 :: 131.224 CE1 :: 131.198 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 :: 7.869 HA :: 4.236 HB2 :: 3.444 HB3 :: 3.438 HD1 :: 7.172 HD2 :: 7.172 HE1 :: 7.308 HE2 :: 7.308 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 :: 121.467 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.39 R 0.04 A 0.01 G 0.01 HN Overlap>> 1.H107 1.H107 C Shift Assignments>> CA :: 57.448 CB :: 41.958 CG :: 26.600 CD1 :: 22.277 CD2 :: 24.677 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 :: 8.144 HA :: 4.015 HB2 :: 1.806 HB3 :: 1.794 HG :: 1.626 HD11 :: 0.581 HD12 :: 0.581 HD13 :: 0.581 HD21 :: -0.050 HD22 :: -0.050 HD23 :: -0.050 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 :: 119.342 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>> R 0.43 C 0.36 K 0.12 G 0.05 L 0.02 C Shift Assignments>> CA :: 60.108 CB :: 29.334 CG :: 27.081 CD :: 42.835 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 :: 8.519 HA :: 4.000 HB2 :: 2.026 HB3 :: 2.014 HG2 :: 1.575 HG3 :: 1.571 HD2 :: 3.178 HD3 :: 3.166 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 :: 120.662 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.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 F 0.23 C 0.19 D 0.1 L 0.06 I 0.06 N 0.04 E 0.01 K 0.01 C Shift Assignments>> CA :: 57.018 CB :: 39.502 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 :: 7.973 HA :: 4.570 HB2 :: 2.881 HB3 :: 2.544 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 :: 119.569 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Y60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.43 C Shift Assignments>> CA :: 60.253 CB :: 37.598 CD1 :: 131.659 CE1 :: 118.100 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 :: 8.150 HA :: 4.107 HB2 :: 2.871 HB3 :: 2.717 HD1 :: 5.913 HD2 :: 5.913 HE1 :: 6.456 HE2 :: 6.456 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 :: 123.804 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.L61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.39 R 0.03 C Shift Assignments>> CA :: 58.474 CB :: 41.154 CG :: 26.770 CD1 :: 25.585 CD2 :: 23.792 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 :: 8.483 HA :: 3.860 HB2 :: 2.299 HB3 :: 1.614 HG :: 1.807 HD11 :: 1.027 HD12 :: 1.027 HD13 :: 1.027 HD21 :: 0.951 HD22 :: 0.951 HD23 :: 0.951 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 :: 121.316 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.I62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.12 F 0.04 Y 0.04 V 0.03 C Shift Assignments>> CA :: 65.058 CB :: 37.671 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 :: 7.780 HA :: 3.609 HB :: 2.020 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 :: 118.646 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Y63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 HN Overlap>> 1.K91 1.I82 1.K91 1.I82 C Shift Assignments>> CA :: 61.357 CB :: 37.743 CD1 :: 133.410 CE1 :: 118.094 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 :: 8.052 HA :: 4.267 HB2 :: 3.233 HB3 :: 3.144 HD1 :: 6.991 HD2 :: 6.991 HE1 :: 6.982 HE2 :: 6.982 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.157 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.4 I 0.04 C Shift Assignments>> CA :: 60.060 CB :: 34.115 CG :: 32.333 CE :: 17.08 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 :: 8.616 HA :: 3.469 HB2 :: 2.219 HB3 :: 1.791 HG2 :: 1.960 HG3 :: 1.890 HE1 :: 1.828 HE2 :: 1.828 HE3 :: 1.828 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 :: 119.473 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.K65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.35 R 0.24 C Shift Assignments>> CA :: 58.859 CB :: 32.319 CG :: 25.143 CD :: 27.104 CE :: 41.780 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 :: 8.053 HA :: 4.174 HB2 :: 1.854 HB3 :: 1.844 HG2 :: 1.338 HG3 :: 1.334 HD2 :: 1.615 HD3 :: 1.606 HE2 :: 2.967 HE3 :: 2.965 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.466 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.4 R 0.16 M 0.02 C Shift Assignments>> CA :: 57.562 CB :: 32.986 CG :: 24.910 CD :: 28.780 CE :: 41.780 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 :: 8.739 HA :: 4.286 HB2 :: 1.930 HB3 :: 1.851 HG2 :: 1.406 HG3 :: 1.402 HD2 :: 1.655 HD3 :: 1.652 HE2 :: 2.958 HE3 :: 2.955 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.836 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 HN Overlap>> 1.S35 1.S35 C Shift Assignments>> CA :: 64.769 CB :: 68.468 CG2 :: 21.830 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.810 HA :: 4.241 HB :: 3.841 HG21 :: 1.053 HG22 :: 1.053 HG23 :: 1.053 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 :: 113.845 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.33 A 0.15 C Shift Assignments>> CA :: 54.727 CB :: 40.674 CG :: 26.210 CD1 :: 25.758 CD2 :: 21.821 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 :: 7.568 HA :: 4.278 HB2 :: 1.937 HB3 :: 1.456 HG :: 1.130 HD11 :: 0.878 HD12 :: 0.878 HD13 :: 0.878 HD21 :: 0.756 HD22 :: 0.756 HD23 :: 0.756 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 :: 118.162 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.C69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.11 E 0.11 R 0.09 Y 0.09 K 0.09 F 0.08 Q 0.08 H 0.07 S 0.06 M 0.06 L 0.04 D 0.01 I 0.01 V 0.01 C Shift Assignments>> CA :: 57.430 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.191 HA :: 4.730 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 :: 112.707 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.N70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.22 C 0.15 Y 0.08 F 0.07 L 0.05 C Shift Assignments>> CA :: 53.285 CB :: 39.112 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.370 HA :: 4.589 HB2 :: 2.577 HB3 :: 2.376 HD21 :: 6.983 HD22 :: 6.853 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> ND2 :: 109.221 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.A71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.16 C 0.02 C Shift Assignments>> CA :: 51.988 CB :: 18.980 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.467 HA :: 4.301 HB1 :: 1.536 HB2 :: 1.536 HB3 :: 1.536 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.299 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.19 C 0.15 K 0.13 L 0.1 D 0.07 I 0.05 R 0.02 C Shift Assignments>> CA :: 57.850 CB :: 40.793 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 :: 8.811 HA :: 4.270 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 :: 121.296 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.S73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.423 CB :: 61.997 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.592 HA :: 4.195 HB2 :: 3.917 HB3 :: 3.911 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 :: 112.534 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> CA :: 65.105 CB :: 68.949 CG2 :: 21.440 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.269 HA :: 4.003 HB :: 4.232 HG21 :: 1.226 HG22 :: 1.226 HG23 :: 1.226 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.319 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.3 I 0.05 C 0.02 C Shift Assignments>> CA :: 55.399 CB :: 17.779 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.501 HA :: 4.164 HB1 :: 1.378 HB2 :: 1.378 HB3 :: 1.378 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.102 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q76 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 C Shift Assignments>> CA :: 58.859 CB :: 27.629 CG :: 33.720 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 :: 8.539 HA :: 3.968 HB2 :: 2.186 HB3 :: 2.099 HG2 :: 2.483 HG3 :: 2.470 HE21 :: 7.594 HE22 :: 6.679 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 :: 115.930 NE2 :: 111.589 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.R77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.35 K 0.09 G 0.07 L 0.03 C Shift Assignments>> CA :: 59.147 CB :: 29.334 CG :: 27.114 CD :: 43.260 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 :: 7.929 HA :: 4.118 HB2 :: 1.978 HB3 :: 1.968 HG2 :: 1.726 HG3 :: 1.720 HD2 :: 3.012 HD3 :: 2.984 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 :: 121.198 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.N78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 Y 0.22 F 0.16 N 0.11 D 0.08 E 0.07 I 0.04 L 0.02 M 0.01 HN Overlap>> 1.L79 1.L79 C Shift Assignments>> CA :: 56.120 CB :: 38.343 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 :: 8.302 HA :: 4.751 HB2 :: 3.059 HB3 :: 2.723 HD21 :: 7.024 HD22 :: 7.017 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 :: 119.545 ND2 :: 110.642 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.L79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.3 R 0.06 HN Overlap>> 1.N78 1.N78 C Shift Assignments>> CA :: 55.650 CB :: 41.547 CG :: 27.090 CD1 :: 25.565 CD2 :: 23.762 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 :: 8.260 HA :: 4.047 HB2 :: 2.017 HB3 :: 1.671 HG :: 1.883 HD11 :: 1.028 HD12 :: 1.028 HD13 :: 1.028 HD21 :: 0.942 HD22 :: 0.942 HD23 :: 0.942 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 :: 119.634 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S80 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.402 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 :: 114.402 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 66.498 CB :: 67.772 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.897 HA :: 3.969 HB :: 4.640 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 121.054 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.I82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.94 C 0.05 HN Overlap>> 1.K91 1.K91 1.Y63 1.Y63 C Shift Assignments>> CA :: 66.306 CB :: 38.583 CG1 :: 30.151 CG2 :: 17.360 CD1 :: 13.959 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 :: 8.043 HA :: 3.630 HB :: 1.882 HG12 :: 1.665 HG13 :: 0.226 HG21 :: 0.622 HG22 :: 0.622 HG23 :: 0.622 HD11 :: 0.218 HD12 :: 0.218 HD13 :: 0.218 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 :: 122.189 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K83 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.41 C 0.38 R 0.17 M 0.02 C Shift Assignments>> CA :: 59.916 CB :: 31.569 CG :: 24.636 CD :: 29.322 CE :: 41.780 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 :: 8.135 HA :: 3.474 HB2 :: 1.617 HB3 :: 0.677(S) HG2 :: 0.931 HG3 :: 0.572 HD2 :: 1.205 HD3 :: 0.986 HE2 :: 2.700 HE3 :: 2.635 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.830 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.I84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.73 C 0.26 C Shift Assignments>> CA :: 65.123 CB :: 37.632 CG1 :: 28.394 CG2 :: 13.962 CD1 :: 15.281 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 :: 7.332 HA :: 3.506 HB :: 2.006 HG12 :: 1.111 HG13 :: 1.054 HG21 :: 1.049 HG22 :: 1.049 HG23 :: 1.049 HD11 :: 0.239 HD12 :: 0.239 HD13 :: 0.239 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.345 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Y85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.32 C Shift Assignments>> CA :: 62.510 CB :: 39.412 CD1 :: 131.659 CE1 :: 117.810 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 :: 7.186 HA :: 3.926 HB2 :: 3.140 HB3 :: 3.104 HD1 :: 6.840 HD2 :: 6.840 HE1 :: 6.620 HE2 :: 6.620 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 :: 118.743 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.V86 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>> CA :: 67.267 CB :: 31.809 CG1 :: 21.841 CG2 :: 25.205 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 :: 8.616 HA :: 3.952 HB :: 2.320 HG11 :: 1.229 HG12 :: 1.229 HG13 :: 1.229 HG21 :: 1.181 HG22 :: 1.181 HG23 :: 1.181 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 :: 121.622 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 62.323 CB :: 62.392 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.961 HA :: 4.132 HB2 :: 3.953 HB3 :: 3.869 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 :: 114.706 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.34 I 0.03 C 0.02 C Shift Assignments>> CA :: 54.871 CB :: 17.373 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.498 HA :: 4.103 HB1 :: 1.039 HB2 :: 1.039 HB3 :: 1.039 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.467 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.37 I 0.03 C 0.02 C Shift Assignments>> CA :: 54.967 CB :: 17.816 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.100 HA :: 3.422 HB1 :: 1.470 HB2 :: 1.470 HB3 :: 1.470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.498 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.I90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 HN Overlap>> 1.E106 1.E106 C Shift Assignments>> CA :: 64.289 CB :: 38.406 CG1 :: 29.243 CG2 :: 16.590 CD1 :: 14.389 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 :: 8.393 HA :: 4.013 HB :: 1.927 HG12 :: 1.936 HG13 :: 0.835 HG21 :: 0.856 HG22 :: 0.856 HG23 :: 0.856 HD11 :: 0.846 HD12 :: 0.846 HD13 :: 0.846 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.110 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.21 M 0.02 HN Overlap>> 1.I82 1.Y63 1.I82 1.Y63 C Shift Assignments>> CA :: 58.283 CB :: 31.953 CG :: 24.910 CD :: 28.780 CE :: 41.780 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 :: 8.081 HA :: 4.045 HB2 :: 1.958 HB3 :: 1.956 HG2 :: 1.547 HG3 :: 1.494 HD2 :: 1.711 HD3 :: 1.709 HE2 :: 2.985 HE3 :: 2.977 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 :: 122.134 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.35 R 0.18 M 0.02 C Shift Assignments>> CA :: 55.736 CB :: 32.529 CG :: 25.112 CD :: 28.836 CE :: 41.780 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 :: 7.575 HA :: 4.051 HB2 :: 1.409 HB3 :: 1.251 HG2 :: 1.544 HG3 :: 1.535 HD2 :: 1.691 HD3 :: 1.690 HE2 :: 2.979 HE3 :: 2.978 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 :: 115.111 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.68 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> CA :: 45.021 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.640 HA2 :: 4.012 HA3 :: 3.743 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.864 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Y94 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.53 Y 0.44 H 0.01 C Shift Assignments>> CA :: 56.649 CB :: 37.190 CD1 :: 131.243 CE1 :: 118.302 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.678 HA :: 4.196 HB2 :: 1.631(S) HB3 :: 1.409(S) HD1 :: 6.341 HD2 :: 6.341 HE1 :: 6.877 HE2 :: 6.877 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 :: 117.772 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.42 C 0.39 M 0.17 I 0.01 C Shift Assignments>> CA :: 54.199 CB :: 37.575 CG :: 32.332 CE :: 17.52 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 :: 6.822 HA :: 4.424 HB2 :: 2.247 HB3 :: 1.590 HG2 :: 2.598 HG3 :: 2.599 HE1 :: 2.343 HE2 :: 2.343 HE3 :: 2.343 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 113.072 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.E96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.33 M 0.2 Q 0.04 K 0.03 I 0.02 C Shift Assignments>> CA :: 56.841 CB :: 31.526 CG :: 36.010 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 :: 8.651 HA :: 4.325 HB2 :: 2.023 HB3 :: 1.904 HG2 :: 2.177 HG3 :: 2.177 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 :: 119.887 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.28 C 0.12 L 0.11 F 0.04 Y 0.04 K 0.03 C Shift Assignments>> CA :: 52.048 CB :: 40.616 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 :: 8.024 HA :: 4.793 HB2 :: 2.669 HB3 :: 2.663 HD21 :: 7.635 HD22 :: 7.019 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 :: 116.867 ND2 :: 113.955 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.22 K 0.16 C 0.1 F 0.07 R 0.07 Y 0.06 N 0.05 C Shift Assignments>> CA :: 54.520 CB :: 41.706 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 :: 8.474 HA :: 4.937 HB2 :: 2.947 HB3 :: 2.535 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 :: 119.956 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> CA :: 63.760 CB :: 31.480 CG :: 26.254 CD :: 50.031 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.452 HB2 :: 2.031 HB3 :: 1.494 HG2 :: 1.804 HG3 :: 1.543 HD2 :: 4.173 HD3 :: 4.050 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.F100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.38 F 0.34 C 0.27 C Shift Assignments>> CA :: 59.435 CB :: 38.511 CD1 :: 131.930 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 :: 8.428 HA :: 4.417 HB2 :: 3.269 HB3 :: 3.183 HD1 :: 7.217 HD2 :: 7.217 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 :: 116.026 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 R 0.14 M 0.03 C Shift Assignments>> CA :: 59.388 CB :: 32.409 CG :: 24.018 CD :: 29.242 CE :: 41.780 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 :: 7.372 HA :: 4.004 HB2 :: 1.944 HB3 :: 1.825 HG2 :: 1.435 HG3 :: 1.434 HD2 :: 1.766 HD3 :: 1.714 HE2 :: 3.061 HE3 :: 3.058 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 :: 122.875 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.18 N 0.12 C 0.11 K 0.1 F 0.07 Y 0.06 R 0.02 C Shift Assignments>> CA :: 53.910 CB :: 41.058 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 :: 8.876 HA :: 4.838 HB2 :: 2.848 HB3 :: 2.475 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 :: 118.685 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.F103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.39 Y 0.36 C 0.24 C Shift Assignments>> CA :: 58.715 CB :: 40.145 CD1 :: 132.028 CE1 :: 130.287 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 :: 7.652 HA :: 4.393 HB2 :: 3.191 HB3 :: 3.180 HD1 :: 7.222 HD2 :: 7.222 HE1 :: 6.933 HE2 :: 6.933 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 :: 120.780 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.G104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.07 R 0.02 C Shift Assignments>> CA :: 45.550 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.360 HA2 :: 3.826 HA3 :: 3.774 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.690 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.L105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.31 A 0.02 G 0.01 R 0.01 C Shift Assignments>> CA :: 55.207 CB :: 42.163 CG :: 27.081 CD1 :: 23.137 CD2 :: 23.137 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 :: 7.962 HA :: 4.239 HB2 :: 1.589 HB3 :: 1.520 HG :: 1.556 HD11 :: 0.823 HD12 :: 0.823 HD13 :: 0.823 HD21 :: 0.821 HD22 :: 0.821 HD23 :: 0.821 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 :: 120.878 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 K 0.11 M 0.08 Q 0.07 I 0.04 HN Overlap>> 1.I90 1.I90 C Shift Assignments>> CA :: 56.505 CB :: 29.839 CG :: 36.010 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 :: 8.438 HA :: 4.148 HB2 :: 1.893 HB3 :: 1.823 HG2 :: 2.167 HG3 :: 2.096 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 :: 120.199 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.58 C 0.41 HN Overlap>> 1.L57 1.H33 1.L57 1.H33 C Shift Assignments>> CA :: 55.639 CB :: 29.935 CD2 :: 119.840 CE1 :: 136.050 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 :: 8.192 HA :: 4.624 HB2 :: 3.162 HB3 :: 3.114 HD2 :: 7.080 HE1 :: 8.080 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 :: 119.385 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.H108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.55 C 0.44 C Shift Assignments>> CA :: 56.370 CB :: 29.950 CD2 :: 119.840 CE1 :: 136.050 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 :: 8.152 HA :: 4.620 HB2 :: 3.120 HB3 :: 3.110 HD2 :: 7.080 HE1 :: 8.080 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 :: 125.207 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.H109 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H110 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H111 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.H112 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 107 #Clerical: 0 #Suspicious: 4 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 102 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 10 Shift Relative Order (SRO) Results: #Consistent: 111 #Suspicious: 1 C Shift Results: #Consistent: 329 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 703 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 1 N Shift Results: #Consistent: 108 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F10 HB3 = 1.682(S), Expected = 2.97, Std = 0.3800, ChiSquare = 7.0027e-04 1.R38 HA = 1.777(A), Expected = 4.27, Std = 0.4400, ChiSquare = 1.4625e-08 1.R38 SRO Rule Break>> HA > HB2 : 0.99936768890294 1.R38 SRO Rule Break>> HA > HD2 : 0.991153846153846 1.E51 HG3 = 1.266(S), Expected = 2.31, Std = 0.2100, ChiSquare = 6.6461e-07 1.K83 HB3 = 0.677(S), Expected = 1.78, Std = 0.2600, ChiSquare = 2.2123e-05 1.Y94 HB2 = 1.631(S), Expected = 2.91, Std = 0.3700, ChiSquare = 5.4672e-04 1.Y94 HB3 = 1.409(S), Expected = 2.91, Std = 0.3700, ChiSquare = 4.9759e-05