Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 175.547 CA :: 60.781 CB :: 34.251 CG1 :: 21.321 CG2 :: 20.453 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 :: 8.398 HA :: 5.045 HB :: 2.093 HG11 :: 1.086 HG12 :: 1.086 HG13 :: 1.086 HG21 :: 0.991 HG22 :: 0.991 HG23 :: 0.991 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) FLAG polypeptide(L) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.15 M 0.14 K 0.13 R 0.13 W 0.12 E 0.1 H 0.1 Q 0.05 V 0.03 I 0.01 C Shift Assignments>> C :: 174.515 CA :: 57.354 CB :: 31.812 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.217 HA :: 5.017 HB2 :: 1.594 HB3 :: 2.855 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 :: 128.514 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.22 C 0.02 C Shift Assignments>> C :: 177.618 CA :: 52.672 CB :: 18.970 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.577 HA :: 4.294 HB1 :: 0.891 HB2 :: 0.891 HB3 :: 0.891 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.274 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 M 0.24 C 0.03 C Shift Assignments>> C :: 177.906 CA :: 53.048 CB :: 19.508 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.064 HA :: 4.553 HB1 :: 1.568 HB2 :: 1.568 HB3 :: 1.568 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.546 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.23 K 0.23 E 0.12 R 0.06 I 0.03 M 0.02 HN Overlap>> 1.E27 1.E27 C Shift Assignments>> C :: 176.725 CA :: 58.528 CB :: 28.394 CG :: 34.031 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 :: 9.013 HA :: 4.099 HB2 :: 2.102 HB3 :: 2.147 HG2 :: 2.491 HE21 :: 7.694 HE22 :: 6.950 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 :: 123.087 NE2 :: 112.739 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 C 0.2 D 0.09 Y 0.04 F 0.03 E 0.01 M 0.01 C Shift Assignments>> C :: 173.875 CA :: 51.765 CB :: 37.899 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 :: 8.406 HA :: 4.883 HB2 :: 2.780 HD21 :: 7.639 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 :: 115.683 ND2 :: 112.612 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.C8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 C 0.14 I 0.13 E 0.12 K 0.1 Q 0.09 H 0.08 R 0.08 V 0.02 M 0.01 HN Overlap>> 1.D17 1.D17 C Shift Assignments>> C :: 177.334 CA :: 59.497 CB :: 29.111 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.743 HA :: 4.975 HB2 :: 2.900 HB3 :: 3.407 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 122.794 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.25 K 0.23 E 0.15 R 0.04 M 0.03 I 0.01 C Shift Assignments>> C :: 175.014 CA :: 56.768 CB :: 28.755 CG :: 34.244 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 :: 9.862 HA :: 4.190 HB2 :: 1.817 HB3 :: 2.300 HG2 :: 2.548 HG3 :: 2.588 HE21 :: 6.654 HE22 :: 7.576 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 :: 133.013 NE2 :: 111.928 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 R 0.35 G 0.21 K 0.02 C Shift Assignments>> CA :: 55.345 CB :: 27.843 CG :: 27.917 CD :: 43.823 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 :: 10.074 HA :: 4.152 HB2 :: 1.689 HB3 :: 1.938 HG2 :: 1.651 HG3 :: 1.613 HD2 :: 3.197 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.014 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.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.24 C Shift Assignments>> C :: 177.028 CA :: 62.703 CB :: 31.618 CG :: 26.803 CD :: 51.397 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.278 HB2 :: 1.628 HB3 :: 1.933 HG2 :: 0.984 HG3 :: 0.942 HD2 :: 2.923 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.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.14 K 0.14 Q 0.13 C 0.12 W 0.12 E 0.1 H 0.1 I 0.08 M 0.01 C Shift Assignments>> C :: 174.690 CA :: 58.146 CB :: 28.174 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.488 HA :: 4.519 HB2 :: 2.900 HB3 :: 2.963 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 :: 118.868 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.39 R 0.17 M 0.02 G 0.01 C Shift Assignments>> C :: 175.756 CA :: 56.836 CB :: 33.502 CG :: 24.738 CD :: 29.218 CE :: 42.186 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 :: 7.827 HA :: 4.231 HB2 :: 1.762 HB3 :: 1.860 HG2 :: 1.420 HD2 :: 1.694 HE2 :: 3.004 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 :: 122.032 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 F 0.17 K 0.17 C 0.15 Y 0.15 N 0.05 R 0.03 I 0.01 C Shift Assignments>> C :: 176.011 CA :: 55.877 CB :: 40.879 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 :: 8.348 HA :: 4.429 HB2 :: 2.673 HB3 :: 2.709 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 :: 119.433 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.38 R 0.15 G 0.01 C Shift Assignments>> C :: 175.094 CA :: 55.647 CB :: 32.563 CG :: 24.771 CE :: 42.211 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 :: 7.898 HA :: 4.448 HB2 :: 1.647 HB3 :: 1.855 HG2 :: 1.352 HG3 :: 1.303 HE2 :: 2.982 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 :: 119.751 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 173.871 CA :: 61.261 CB :: 33.377 CG1 :: 20.947 CG2 :: 21.787 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 :: 7.977 HA :: 3.990 HB :: 1.937 HG11 :: 0.627 HG12 :: 0.627 HG13 :: 0.627 HG21 :: 0.563 HG22 :: 0.563 HG23 :: 0.563 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.186 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.25 D 0.24 K 0.16 C 0.14 F 0.06 Y 0.04 N 0.03 G 0.03 HN Overlap>> 1.C8 1.C8 C Shift Assignments>> C :: 176.746 CA :: 54.120 CB :: 42.721 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 :: 7.749 HA :: 5.082 HB2 :: 2.741 HB3 :: 2.354 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.699 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.W18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 W 0.34 H 0.01 C Shift Assignments>> C :: 176.365 CA :: 57.700 CB :: 34.107 CD1 :: 128.371 CE3 :: 120.260 CZ2 :: 114.322 CZ3 :: 121.498 CH2 :: 124.251 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 :: 9.513 HA :: 5.604 HB2 :: 3.181 HB3 :: 3.698 HD1 :: 7.375 HE1 :: 10.211 HE3 :: 7.545 HZ2 :: 7.404 HZ3 :: 6.433 HH2 :: 6.763 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 :: 123.857 NE1 :: 130.620 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 V 0.41 I 0.05 C Shift Assignments>> CA :: 61.089 CB :: 35.518 CG1 :: 22.326 CG2 :: 19.585 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 :: 10.238 HA :: 4.670 HB :: 1.898 HG11 :: 0.874 HG12 :: 0.874 HG13 :: 0.874 HG21 :: 0.516 HG22 :: 0.516 HG23 :: 0.516 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 :: 121.049 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Q20 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.27 K 0.26 Q 0.2 M 0.11 R 0.1 E 0.01 P 0.01 C Shift Assignments>> C :: 175.662 CA :: 53.063 CB :: 29.098 CG :: 32.703 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 :: 8.584 HA :: 4.635 HB2 :: 1.183 HB3 :: -0.783(A) HG2 :: 0.637(S) HG3 :: 1.988 HE21 :: 6.608 HE22 :: 6.952 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 :: 130.340 NE2 :: 109.906 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.23 C 0.18 W 0.12 P 0.08 R 0.07 K 0.06 E 0.06 I 0.05 M 0.04 H 0.04 Q 0.02 C Shift Assignments>> CA :: 60.617 CB :: 31.913 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.740 HA :: 4.588 HB2 :: 3.475 HB3 :: 3.085 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 :: 126.319 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.27 K 0.19 D 0.18 C 0.14 F 0.08 Y 0.06 G 0.02 N 0.02 C Shift Assignments>> C :: 178.015 CA :: 55.185 CB :: 42.664 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.742 HA :: 5.079 HB2 :: 2.413 HB3 :: 2.840 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 :: 130.603 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.08 R 0.03 C Shift Assignments>> C :: 173.898 CA :: 45.351 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.762 HA2 :: 4.156 HA3 :: 3.536 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.158 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 C 0.09 R 0.04 C Shift Assignments>> C :: 175.291 CA :: 45.209 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.904 HA2 :: 3.499 HA3 :: 4.740 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.769 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 C 0.15 E 0.12 I 0.11 R 0.1 V 0.08 H 0.07 Q 0.06 K 0.05 M 0.03 P 0.02 C Shift Assignments>> C :: 175.738 CA :: 60.097 CB :: 30.248 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.639 HA :: 4.465 HB2 :: 3.230 HB3 :: 2.676 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 :: 119.776 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.D26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.21 D 0.19 C 0.18 N 0.08 K 0.04 I 0.03 C Shift Assignments>> C :: 175.280 CA :: 56.107 CB :: 39.958 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 :: 8.209 HA :: 4.283 HB2 :: 2.937 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 :: 117.501 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.37 I 0.13 M 0.06 K 0.02 HN Overlap>> 1.Q6 1.Q6 C Shift Assignments>> C :: 174.686 CA :: 58.185 CB :: 30.552 CG :: 37.165 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 :: 9.023 HA :: 4.372 HB2 :: 1.624 HB3 :: 2.365 HG2 :: 2.209 HG3 :: 2.450 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.133 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.W28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 W 0.47 H 0.03 C Shift Assignments>> C :: 175.501 CA :: 57.211 CB :: 31.524 CD1 :: 127.331 CE3 :: 119.211 CZ2 :: 115.251 CZ3 :: 121.619 CH2 :: 124.539 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.452 HA :: 4.967 HB2 :: 2.847 HB3 :: 3.218 HD1 :: 7.256 HE1 :: 10.020 HE3 :: 7.450 HZ2 :: 7.271 HZ3 :: 6.894 HH2 :: 7.087 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 118.126 NE1 :: 129.956 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.F29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.37 C 0.29 F 0.24 G 0.07 C Shift Assignments>> C :: 176.176 CA :: 56.712 CB :: 43.056 CD2 :: 132.950 CE1 :: 130.260 CZ :: 131.363 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 :: 9.699 HA :: 4.994 HB2 :: 2.655 HB3 :: 2.943 HD2 :: 7.240 HE1 :: 7.574 HZ :: 7.215 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 :: 119.283 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.H30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.35 H 0.34 C 0.29 C Shift Assignments>> C :: 177.509 CA :: 56.723 CB :: 29.686 CE1 :: 138.237 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 :: 9.676 HA :: 4.400 HB2 :: 2.985 HB3 :: 4.383 HD2 :: 7.467 HE1 :: 7.691 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 124.436 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 I 0.26 E 0.07 K 0.07 Q 0.06 P 0.03 R 0.02 C Shift Assignments>> C :: 179.005 CA :: 60.606 CB :: 26.624 CG :: 35.145 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 :: 8.537 HA :: 3.486 HB2 :: 1.647 HB3 :: 2.465 HG2 :: 1.721 HG3 :: 1.874 HE21 :: 6.852 HE22 :: 6.792 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 :: 124.297 NE2 :: 107.644 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 178.001 CA :: 64.333 CB :: 31.703 CG1 :: 20.748 CG2 :: 20.897 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 :: 8.688 HA :: 4.060 HB :: 2.132 HG11 :: 0.983 HG12 :: 0.983 HG13 :: 0.983 HG21 :: 0.958 HG22 :: 0.958 HG23 :: 0.958 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 :: 113.575 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.38 P 0.15 C 0.13 V 0.12 W 0.09 E 0.02 R 0.02 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 177.137 CA :: 62.650 CB :: 29.399 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 6.893 HA :: 4.151 HB2 :: 3.084 HB3 :: 3.163 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 :: 120.368 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 V 0.14 C Shift Assignments>> C :: 175.969 CA :: 60.138 CB :: 31.887 CG1 :: 17.731 CG2 :: 22.948 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 :: 7.137 HA :: 4.564 HB :: 2.401 HG11 :: 0.316 HG12 :: 0.316 HG13 :: 0.316 HG21 :: 0.713 HG22 :: 0.713 HG23 :: 0.713 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 :: 106.615 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 C 0.19 C Shift Assignments>> C :: 174.670 CA :: 47.029 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.506 HA2 :: 3.864 HA3 :: 3.940 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.034 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 174.260 CA :: 61.084 CB :: 34.059 CG1 :: 21.587 CG2 :: 22.401 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 :: 7.621 HA :: 4.300 HB :: 1.577 HG11 :: 0.793 HG12 :: 0.793 HG13 :: 0.793 HG21 :: 0.644 HG22 :: 0.644 HG23 :: 0.644 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.403 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.564 CB :: 63.789 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.007 HA :: 4.861 HB2 :: 4.283 HB3 :: 3.917 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 :: 122.814 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.P38 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>> C :: 179.162 CA :: 65.551 CB :: 31.882 CG :: 27.942 CD :: 50.452 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 :: 4.337 HB2 :: 1.924 HB3 :: 2.423 HG2 :: 2.128 HD2 :: 3.862 HD3 :: 3.922 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.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.31 I 0.26 K 0.05 Q 0.01 M 0.01 C Shift Assignments>> C :: 178.588 CA :: 59.321 CB :: 29.016 CG :: 36.731 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 :: 8.520 HA :: 4.126 HB2 :: 2.001 HB3 :: 1.967 HG2 :: 2.276 HG3 :: 2.336 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 :: 116.621 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.M40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 M 0.47 A 0.01 I 0.01 C Shift Assignments>> C :: 177.937 CA :: 58.076 CB :: 33.752 CG :: 32.084 CE :: 17.064 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 :: 7.707 HA :: 4.169 HB2 :: 2.177 HB3 :: 2.229 HG2 :: 2.578 HE1 :: 2.185 HE2 :: 2.185 HE3 :: 2.185 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 :: 120.129 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 M 0.4 C 0.02 I 0.01 C Shift Assignments>> C :: 179.237 CA :: 54.188 CB :: 18.596 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.214 HA :: 4.148 HB1 :: 1.375 HB2 :: 1.375 HB3 :: 1.375 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.551 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.37 I 0.1 M 0.07 K 0.04 Q 0.01 HN Overlap>> 1.N43 1.N43 C Shift Assignments>> C :: 177.669 CA :: 57.775 CB :: 30.495 CG :: 36.860 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 :: 7.823 HA :: 4.377 HB2 :: 2.112 HG2 :: 2.423 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 :: 115.185 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.N43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 C 0.14 N 0.14 K 0.12 F 0.11 Y 0.09 R 0.02 HN Overlap>> 1.E42 1.E42 C Shift Assignments>> C :: 174.634 CA :: 54.343 CB :: 40.910 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 :: 7.817 HA :: 4.845 HB2 :: 2.858 HB3 :: 2.826 HD21 :: 7.066 HD22 :: 7.783 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.082 ND2 :: 114.451 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.26 M 0.26 Q 0.02 C Shift Assignments>> C :: 172.191 CA :: 55.221 CB :: 32.235 CG :: 36.268 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 :: 8.140 HA :: 4.572 HB2 :: 2.078 HB3 :: 1.927 HG2 :: 2.248 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 :: 119.186 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 K 0.14 N 0.13 C 0.13 F 0.08 Y 0.07 R 0.04 C Shift Assignments>> CA :: 53.829 CB :: 41.271 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 :: 8.392 HA :: 5.044 HB2 :: 2.378 HB3 :: 2.806 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 :: 121.008 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.Y46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 C Shift Assignments>> C :: 172.490 CA :: 58.416 CB :: 39.842 CD1 :: 132.441 CE1 :: 117.355 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 :: 9.307 HA :: 4.508 HB2 :: 2.898 HB3 :: 2.900 HD1 :: 6.713 HE1 :: 6.084 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 :: 124.739 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.I47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 I 0.44 A 0.02 C Shift Assignments>> C :: 174.754 CA :: 58.308 CB :: 37.997 CG1 :: 26.699 CG2 :: 17.575 CD1 :: 11.159 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 :: 7.204 HA :: 4.464 HB :: 1.561 HG12 :: 1.034 HG13 :: 1.275 HG21 :: 0.694 HG22 :: 0.694 HG23 :: 0.694 HD11 :: 0.645 HD12 :: 0.645 HD13 :: 0.645 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 :: 128.235 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 K 0.14 M 0.12 W 0.11 R 0.11 E 0.08 H 0.08 V 0.07 Q 0.05 I 0.01 C Shift Assignments>> C :: 175.259 CA :: 58.247 CB :: 32.230 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.441 HA :: 4.132 HB2 :: 2.570 HB3 :: 3.242 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 :: 131.299 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.I49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.17 C Shift Assignments>> C :: 177.248 CA :: 63.078 CB :: 38.535 CG1 :: 27.487 CG2 :: 17.550 CD1 :: 14.114 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 :: 7.753 HA :: 3.968 HB :: 1.902 HG12 :: 1.460 HG13 :: 1.287 HG21 :: 0.989 HG22 :: 0.989 HG23 :: 0.989 HD11 :: 0.938 HD12 :: 0.938 HD13 :: 0.938 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 :: 113.316 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 C 0.18 Y 0.18 F 0.17 N 0.15 K 0.02 I 0.02 C Shift Assignments>> C :: 176.793 CA :: 55.405 CB :: 39.719 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 :: 8.884 HA :: 4.729 HB2 :: 2.862 HB3 :: 3.018 HD21 :: 7.101 HD22 :: 8.278 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 :: 121.756 ND2 :: 116.325 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.C51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.28 P 0.24 C 0.14 I 0.09 W 0.08 R 0.04 E 0.03 K 0.02 H 0.02 M 0.01 C Shift Assignments>> C :: 174.880 CA :: 61.889 CB :: 31.444 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.179 HA :: 4.121 HB2 :: 2.684 HB3 :: 2.958 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 :: 123.907 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.A52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.45 C 0.04 I 0.01 V 0.01 C Shift Assignments>> CA :: 54.764 CB :: 19.278 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.298 HA :: 3.802 HB1 :: 1.230 HB2 :: 1.230 HB3 :: 1.230 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.056 Ave N Shift Values>> N :: 123.23(3.7) FLAG 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 51 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 51 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 52 #Suspicious: 0 C Shift Results: #Consistent: 199 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 307 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 N Shift Results: #Consistent: 57 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q20 HB3 = -0.783(A), Expected = 2.04, Std = 0.2900, ChiSquare = 2.1491e-22 1.Q20 HG2 = 0.637(S), Expected = 2.32, Std = 0.2900, ChiSquare = 6.4965e-09