Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.25 V 0.24 T 0.17 P 0.17 I 0.12 C 0.01 C Shift Assignments>> C :: 173.175 CB :: 65.073 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) FLAG polypeptide(L) 1.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.42 C Shift Assignments>> C :: 176.070 CA :: 60.705 CB :: 34.398 CG1 :: 21.456 CG2 :: 20.671 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 :: 8.368 HA :: 5.250 HB :: 2.150 HG11 :: 1.139 HG12 :: 1.139 HG13 :: 1.139 HG21 :: 1.014 HG22 :: 1.014 HG23 :: 1.014 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 :: 119.964 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.C3 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.17 K 0.16 C 0.16 R 0.11 W 0.1 H 0.1 E 0.08 Q 0.06 V 0.02 C Shift Assignments>> C :: 173.772 CA :: 56.558 CB :: 32.206 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.183 HA :: 5.172 HB2 :: 0.941(S) HB3 :: 3.174 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 :: 128.120 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 0.71 M 0.24 C 0.02 C Shift Assignments>> C :: 177.661 CA :: 52.987 CB :: 19.004 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.110 HA :: 4.234 HB1 :: 0.800 HB2 :: 0.800 HB3 :: 0.800 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 117.697 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 0.7 M 0.24 C 0.03 L 0.01 C Shift Assignments>> C :: 177.851 CA :: 53.029 CB :: 19.533 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.154 HA :: 4.565 HB1 :: 1.558 HB2 :: 1.558 HB3 :: 1.558 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.563 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 C Shift Assignments>> C :: 176.708 CA :: 58.555 CB :: 28.397 CG :: 34.015 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 :: 8.946 HA :: 4.098 HB2 :: 2.080 HB3 :: 2.145 HG2 :: 2.475 HG3 :: 2.533 HE21 :: 7.666 HE22 :: 6.922 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 :: 122.944 NE2 :: 112.620 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 0.57 C 0.2 D 0.09 Y 0.04 F 0.03 E 0.01 M 0.01 L 0.01 C Shift Assignments>> C :: 173.923 CA :: 51.808 CB :: 37.850 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 :: 8.399 HA :: 4.848 HB2 :: 2.784 HB3 :: 2.829 HD21 :: 7.638 HD22 :: 6.925 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 :: 115.700 ND2 :: 112.496 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 0.15 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 C Shift Assignments>> C :: 177.267 CA :: 59.479 CB :: 29.085 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.655 HA :: 4.947 HB2 :: 2.906 HB3 :: 3.406 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 :: 122.410 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.Q9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> Q 0.25 C 0.25 K 0.24 E 0.14 R 0.04 M 0.03 I 0.01 C Shift Assignments>> C :: 175.088 CA :: 56.730 CB :: 28.833 CG :: 34.152 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 :: 9.901 HA :: 4.193 HB2 :: 1.830 HB3 :: 2.294 HG2 :: 2.511 HG3 :: 2.587 HE21 :: 6.635 HE22 :: 7.592 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 :: 133.116(S) NE2 :: 111.795 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>> R 0.35 C 0.34 G 0.2 L 0.08 K 0.01 C Shift Assignments>> CA :: 55.426 CB :: 28.647 CG :: 28.032 CD :: 44.015 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 :: 10.013 HA :: 4.138 HB2 :: 1.691 HB3 :: 1.929 HG2 :: 1.655 HG3 :: 1.621 HD2 :: 3.179 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 :: 121.692 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 0.78 C 0.21 C Shift Assignments>> C :: 177.355 CA :: 63.005 CB :: 31.662 CG :: 26.892 CD :: 51.275 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 :: 4.178 HB2 :: 1.574 HB3 :: 1.962 HG2 :: 0.997 HG3 :: 0.956 HD2 :: 2.774 HD3 :: 2.895 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 0.15 K 0.13 Q 0.12 C 0.12 W 0.11 H 0.09 E 0.09 I 0.08 L 0.06 M 0.01 C Shift Assignments>> C :: 173.972 CA :: 58.103 CB :: 27.951 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.662 HA :: 4.629 HB2 :: 2.787 HB3 :: 2.870 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 :: 120.690 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 0.4 C 0.37 R 0.18 M 0.01 G 0.01 C Shift Assignments>> C :: 174.846 CA :: 55.401 CB :: 34.650 CG :: 24.877 CD :: 29.129 CE :: 42.169 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 :: 7.138 HA :: 4.406 HB2 :: 1.654 HB3 :: 1.962 HG2 :: 1.397 HG3 :: 1.451 HD2 :: 1.716 HE2 :: 3.037 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.573 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>> F 0.2 Y 0.17 C 0.14 K 0.14 L 0.13 D 0.11 I 0.03 R 0.02 N 0.01 C Shift Assignments>> C :: 176.114 CA :: 57.107 CB :: 40.801 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 :: 8.395 HA :: 4.301 HB2 :: 2.659 HB3 :: 2.767 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 :: 118.919 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 0.41 C 0.37 R 0.17 M 0.02 G 0.01 C Shift Assignments>> C :: 175.145 CA :: 55.491 CB :: 34.485 CG :: 24.816 CD :: 29.227 CE :: 42.144 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 :: 7.593 HA :: 4.818 HB2 :: 1.528 HB3 :: 1.680 HG2 :: 1.265 HG3 :: 1.348 HD2 :: 1.563 HD3 :: 1.653 HE2 :: 2.941 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 :: 117.259 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 0.65 C 0.34 HN Overlap>> 1.D45 1.D45 C Shift Assignments>> C :: 174.356 CA :: 61.679 CB :: 34.315 CG1 :: 21.802 CG2 :: 22.213 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 :: 8.811 HA :: 4.083 HB :: 1.994 HG11 :: 0.664 HG12 :: 0.664 HG13 :: 0.664 HG21 :: 0.413 HG22 :: 0.413 HG23 :: 0.413 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.375 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.D17 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.29 R 0.23 D 0.12 C 0.1 K 0.1 F 0.05 Y 0.03 G 0.03 N 0.01 C Shift Assignments>> C :: 177.550 CA :: 54.991 CB :: 43.020 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 :: 7.938 HA :: 5.639(S) HB2 :: 2.414 HB3 :: 2.842 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.698 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 0.65 W 0.32 H 0.02 C Shift Assignments>> C :: 176.051 CA :: 56.881 CB :: 34.097 CD1 :: 128.127 CE3 :: 119.926 CZ2 :: 114.393 CZ3 :: 122.249 CH2 :: 124.852 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 :: 9.636 HA :: 5.793 HB2 :: 3.766 HB3 :: 3.015 HD1 :: 7.444 HE1 :: 10.879 HE3 :: 7.302 HZ2 :: 7.442 HZ3 :: 6.527 HH2 :: 6.846 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 :: 123.330 NE1 :: 135.184 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 0.68 I 0.21 V 0.09 C Shift Assignments>> C :: 170.168 CA :: 60.297 CB :: 36.269 CG1 :: 23.104 CG2 :: 18.503 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 :: 10.592 HA :: 5.409 HB :: 1.753 HG11 :: 0.938 HG12 :: 0.938 HG13 :: 0.938 HG21 :: 0.368 HG22 :: 0.368 HG23 :: 0.368 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 :: 122.558 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: Suspicious PRTL>> C 0.28 K 0.27 R 0.18 Q 0.13 M 0.09 P 0.01 C Shift Assignments>> C :: 176.280 CA :: 53.251 CB :: 28.640 CG :: 32.150 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 :: 8.359 HA :: 4.728 HB2 :: 1.182 HB3 :: -0.992(A) HG2 :: 1.732 HG3 :: 0.500(S) HE21 :: 5.969 HE22 :: 6.871 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 :: 132.425 NE2 :: 104.074(S) 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 0.34 C 0.18 P 0.15 W 0.07 K 0.04 R 0.03 I 0.03 M 0.03 E 0.02 Q 0.02 H 0.02 C Shift Assignments>> C :: 177.580 CA :: 61.339 CB :: 32.597 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.618 HA :: 4.601 HB2 :: 3.437 HB3 :: 3.136 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 :: 128.017 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.D22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.31 L 0.25 C 0.13 G 0.09 F 0.05 K 0.05 Y 0.04 D 0.04 C Shift Assignments>> C :: 177.366 CA :: 56.782 CB :: 43.715 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 :: 10.211(S) HA :: 4.926 HB2 :: 2.340 HB3 :: 2.902 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 :: 128.881 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 173.584 CA :: 45.651 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 11.136(S) HA2 :: 3.556 HA3 :: 4.026 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.638 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 0.73 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 175.467 CA :: 45.165 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.906 HA2 :: 3.451 HA3 :: 4.722 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.634 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 0.16 C 0.16 I 0.12 E 0.11 R 0.1 V 0.09 H 0.07 Q 0.05 K 0.04 M 0.02 P 0.02 C Shift Assignments>> C :: 175.747 CA :: 60.192 CB :: 30.266 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.599 HA :: 4.450 HB2 :: 3.217 HB3 :: 2.681 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 :: 119.707 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>> D 0.17 L 0.16 F 0.15 K 0.14 Y 0.13 C 0.13 N 0.04 R 0.02 I 0.01 C Shift Assignments>> C :: 175.426 CA :: 56.106 CB :: 40.889 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 :: 8.156 HA :: 4.364 HB2 :: 2.982 HB3 :: 2.701 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 :: 118.432 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 0.38 I 0.12 M 0.06 K 0.03 C Shift Assignments>> C :: 175.329 CA :: 58.179 CB :: 30.604 CG :: 36.989 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 :: 9.181 HA :: 4.379 HB2 :: 1.569 HB3 :: 2.374 HG2 :: 2.177 HG3 :: 2.414 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 :: 122.798 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 0.76 W 0.2 H 0.03 C Shift Assignments>> C :: 175.838 CA :: 57.313 CB :: 31.956 CD1 :: 127.659 CE3 :: 118.748 CZ2 :: 116.821 CZ3 :: 122.719 CH2 :: 123.446 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 :: 8.472 HA :: 4.934 HB2 :: 2.969 HB3 :: 3.186 HD1 :: 7.242 HE1 :: 10.197 HE3 :: 7.450 HZ2 :: 7.266 HZ3 :: 6.690 HH2 :: 6.670 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 117.567 NE1 :: 131.536 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 0.3 F 0.27 G 0.04 C Shift Assignments>> C :: 176.573 CA :: 56.788 CB :: 42.755 CD2 :: 132.786 CE1 :: 130.543 CZ :: 131.485 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 :: 9.792 HA :: 4.865 HB2 :: 2.773 HB3 :: 3.023 HD2 :: 7.277 HE1 :: 7.619 HZ :: 7.190 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 :: 120.754 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.H30 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.36 H 0.34 C 0.29 C Shift Assignments>> C :: 177.229 CA :: 57.127 CB :: 29.589 CE1 :: 137.967 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 :: 9.889 HA :: 4.383 HB2 :: 3.013 HB3 :: 4.399 HE1 :: 7.598 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 :: 124.925 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) SRO Rule Breaks>> (HA > HB3 : 0.9952) FLAG polypeptide(L) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 I 0.34 E 0.08 K 0.05 Q 0.03 P 0.02 R 0.01 C Shift Assignments>> C :: 178.836 CA :: 60.702 CB :: 26.688 CG :: 35.552 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 :: 8.636 HA :: 3.563 HB2 :: 1.638 HB3 :: 2.505 HG2 :: 1.704 HG3 :: 1.855 HE21 :: 7.355 HE22 :: 6.435 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 :: 124.356 NE2 :: 106.419 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 0.89 C 0.1 C Shift Assignments>> CA :: 64.568 CB :: 31.689 CG1 :: 20.754 CG2 :: 20.736 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 :: 8.975 HA :: 4.096 HB :: 2.110 HG11 :: 1.006 HG12 :: 1.006 HG13 :: 1.006 HG21 :: 0.959 HG22 :: 0.959 HG23 :: 0.959 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 :: 114.507 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 0.42 P 0.14 C 0.13 V 0.12 W 0.08 E 0.02 R 0.02 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 177.175 CA :: 62.799 CB :: 29.256 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 6.770 HA :: 4.139 HB2 :: 3.087 HB3 :: 3.168 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 :: 120.275 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 0.82 V 0.16 C Shift Assignments>> C :: 176.099 CA :: 60.218 CB :: 31.918 CG1 :: 17.854 CG2 :: 23.132 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 :: 7.144 HA :: 4.599 HB :: 2.505 HG11 :: 0.471 HG12 :: 0.471 HG13 :: 0.471 HG21 :: 0.812 HG22 :: 0.812 HG23 :: 0.812 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 :: 106.458 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 0.72 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 174.669 CA :: 47.173 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.519 HA2 :: 3.897 HA3 :: 3.954 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.261 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 0.53 C 0.45 C Shift Assignments>> C :: 174.103 CA :: 60.273 CB :: 34.388 CG1 :: 21.516 CG2 :: 21.917 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 :: 7.556 HA :: 4.480 HB :: 1.681 HG11 :: 0.775 HG12 :: 0.775 HG13 :: 0.775 HG21 :: 0.704 HG22 :: 0.704 HG23 :: 0.704 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.579 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 :: 55.675 CB :: 63.614 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.097 HA :: 4.846 HB2 :: 4.302 HB3 :: 3.964 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 :: 122.439 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 0.83 C 0.16 C Shift Assignments>> C :: 179.393 CA :: 65.685 CB :: 32.027 CG :: 27.924 CD :: 50.526 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 :: 4.467 HB2 :: 1.908 HB3 :: 2.452 HG2 :: 2.136 HD2 :: 3.879 HD3 :: 3.982 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 0.33 I 0.31 E 0.28 K 0.04 C Shift Assignments>> C :: 178.722 CA :: 59.711 CB :: 28.947 CG :: 36.836 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 :: 8.536 HA :: 4.080 HB2 :: 2.019 HB3 :: 1.964 HG2 :: 2.274 HG3 :: 2.359 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 :: 116.083 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 0.36 M 0.31 Q 0.15 E 0.11 K 0.03 C Shift Assignments>> C :: 178.433 CA :: 58.112 CB :: 33.685 CG :: 32.135 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 :: 7.578 HA :: 4.224 HB2 :: 2.175 HG2 :: 2.573 HG3 :: 2.609 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 :: 119.520 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>> M 0.46 A 0.45 C 0.03 I 0.01 V 0.01 C Shift Assignments>> C :: 177.857 CA :: 54.797 CB :: 18.982 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.324 HA :: 3.975 HB1 :: 1.258 HB2 :: 1.258 HB3 :: 1.258 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.259 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 0.37 C 0.35 I 0.1 M 0.07 K 0.05 Q 0.02 C Shift Assignments>> C :: 178.431 CA :: 58.268 CB :: 30.338 CG :: 36.440 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 :: 7.833 HA :: 4.273 HB2 :: 2.032 HG2 :: 2.426 HG3 :: 2.378 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 :: 112.040 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 0.24 L 0.19 K 0.14 C 0.11 F 0.1 Y 0.08 N 0.07 R 0.03 HN Overlap>> 1.I49 1.I49 C Shift Assignments>> C :: 174.879 CA :: 54.854 CB :: 41.148 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 :: 7.688 HA :: 4.764 HB2 :: 2.858 HB3 :: 2.851 HD21 :: 7.092 HD22 :: 7.800 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.488 ND2 :: 114.412 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 0.46 M 0.31 E 0.18 Q 0.02 C Shift Assignments>> C :: 176.482 CA :: 54.576 CB :: 32.781 CG :: 35.963 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 :: 7.861 HA :: 4.777 HB2 :: 2.179 HB3 :: 2.001 HG2 :: 2.289 HG3 :: 2.317 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 :: 118.109 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 0.26 L 0.17 C 0.12 F 0.1 K 0.1 N 0.1 Y 0.09 R 0.02 HN Overlap>> 1.V16 1.V16 C Shift Assignments>> C :: 176.643 CA :: 54.764 CB :: 40.807 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 :: 8.707 HA :: 4.755 HB2 :: 2.474 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 :: 123.334 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 0.6 C 0.39 C Shift Assignments>> C :: 172.045 CA :: 58.409 CB :: 40.085 CD1 :: 132.370 CE1 :: 117.372 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 :: 9.868 HA :: 4.671 HB2 :: 2.800 HB3 :: 2.869 HD1 :: 6.727 HE1 :: 6.114 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 :: 124.561 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 0.43 A 0.02 C Shift Assignments>> C :: 174.691 CA :: 58.279 CB :: 37.652 CG1 :: 26.771 CG2 :: 17.728 CD1 :: 11.260 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 :: 7.520 HA :: 4.344 HB :: 1.574 HG12 :: 0.993 HG13 :: 1.252 HG21 :: 0.691 HG22 :: 0.691 HG23 :: 0.691 HD11 :: 0.643 HD12 :: 0.643 HD13 :: 0.643 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 :: 128.737 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 0.18 K 0.15 M 0.12 W 0.1 R 0.09 Q 0.07 V 0.07 E 0.07 H 0.07 I 0.01 C Shift Assignments>> C :: 175.153 CA :: 58.302 CB :: 32.494 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.142 HA :: 4.126 HB2 :: 2.536 HB3 :: 3.097 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 :: 130.912 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 0.83 C 0.16 HN Overlap>> 1.N43 1.N43 C Shift Assignments>> C :: 177.115 CA :: 63.096 CB :: 38.630 CG1 :: 27.718 CG2 :: 17.591 CD1 :: 14.168 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 :: 7.748 HA :: 3.956 HB :: 1.885 HG12 :: 1.464 HG13 :: 1.274 HG21 :: 0.983 HG22 :: 0.983 HG23 :: 0.983 HD11 :: 0.940 HD12 :: 0.940 HD13 :: 0.940 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 :: 113.518 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 0.21 C 0.16 Y 0.16 F 0.16 N 0.13 L 0.09 K 0.02 I 0.02 C Shift Assignments>> C :: 176.868 CA :: 55.433 CB :: 39.690 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 :: 8.859 HA :: 4.709 HB2 :: 2.855 HB3 :: 3.033 HD21 :: 7.155 HD22 :: 8.291 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 :: 121.721 ND2 :: 116.360 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 0.3 P 0.26 C 0.13 I 0.09 W 0.07 R 0.03 E 0.02 K 0.01 H 0.01 M 0.01 C Shift Assignments>> C :: 174.832 CA :: 62.048 CB :: 31.516 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.213 HA :: 4.113 HB2 :: 2.697 HB3 :: 2.974 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 :: 123.810 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>> M 0.46 A 0.43 C 0.04 L 0.01 I 0.01 V 0.01 C Shift Assignments>> CA :: 54.913 CB :: 19.355 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.258 HA :: 3.798 HB1 :: 1.231 HB2 :: 1.231 HB3 :: 1.231 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.008 Ave N Shift Values>> N :: 123.23(3.7) FLAG 2.ZN1 Overall Status: Residue type ZN not supported. FLAG polypeptide(L) 3.M3L4 Overall Status: Residue type M3L not supported. FLAG polypeptide(L) 3.A1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.632 HB1 :: 1.889 HB2 :: 1.889 HB3 :: 1.889 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 3.R2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.878 HG2 :: 1.595 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) FLAG polypeptide(L) 3.T3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.231 HA :: 5.501 HB :: 4.531 HG21 :: 1.244 HG22 :: 1.244 HG23 :: 1.244 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) FLAG polypeptide(L) 3.Q5 Overall: Suspicious Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Suspicious N Shifts: Indeterminable H Shift Assignments>> H :: 8.838 HA :: 5.846(S) HB2 :: 1.985 HG2 :: 2.059 HG3 :: 2.405 HE21 :: 8.693(S) HE22 :: 6.850 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) FLAG polypeptide(L) 3.T6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 9.354 HA :: 4.727 HB :: 4.463 HG21 :: 0.946 HG22 :: 0.946 HG23 :: 0.946 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) FLAG polypeptide(L) 3.A7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.532 HA :: 5.005 HB1 :: 1.445 HB2 :: 1.445 HB3 :: 1.445 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) FLAG polypeptide(L) 3.R8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.229 HA :: 4.472 HB2 :: 1.843 HB3 :: 1.639 HG2 :: 1.574 HD2 :: 3.160 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) FLAG polypeptide(L) 3.K9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 7.983 HA :: 4.205 HB2 :: 1.828 HG2 :: 1.361 HD2 :: 1.703 HE2 :: 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) ########################################################################### Overall Results: #Consistent: 52 #Clerical: 0 #Suspicious: 7 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 52 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 8 Shift Relative Order (SRO) Results: #Consistent: 59 #Suspicious: 1 C Shift Results: #Consistent: 203 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 347 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 1 N Shift Results: #Consistent: 56 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 Error Summary: 1.C3 HB2 = 0.941(S), Expected = 2.95, Std = 0.4300, ChiSquare = 2.9815e-06 1.Q9 N = 133.116(S), Expected = 119.92, Std = 4.0100, ChiSquare = 9.9912e-04 1.D17 HA = 5.639(S), Expected = 4.61, Std = 0.3100, ChiSquare = 9.0226e-04 1.Q20 HB3 = -0.992(A), Expected = 2.04, Std = 0.2900, ChiSquare = 1.3875e-25 1.Q20 HG3 = 0.500(S), Expected = 2.32, Std = 0.2900, ChiSquare = 3.4770e-10 1.Q20 NE2 = 104.074(S), Expected = 111.81, Std = 2.2000, ChiSquare = 4.3750e-04 1.D22 H = 10.211(S), Expected = 8.33, Std = 0.5700, ChiSquare = 9.6685e-04 1.G23 H = 11.136(S), Expected = 8.34, Std = 0.7400, ChiSquare = 1.5785e-04 1.H30 SRO Rule Break>> HA > HB3 : 0.995208761122519 3.Q5 HA = 5.846(S), Expected = 4.28, Std = 0.4400, ChiSquare = 3.7214e-04 3.Q5 HE21 = 8.693(S), Expected = 7.17, Std = 0.4600, ChiSquare = 9.3007e-04