Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.V1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.84 C 0.15 C Shift Assignments>> CA :: 63.711 CB :: 32.014 CG1 :: 21.650 CG2 :: 22.248 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>> HA :: 4.117 HB :: 2.177 HG11 :: 0.777 HG12 :: 0.777 HG13 :: 0.777 HG21 :: 0.867 HG22 :: 0.867 HG23 :: 0.867 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.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.46 C 0.3 E 0.18 K 0.02 C Shift Assignments>> CA :: 61.087 CB :: 28.865 CG :: 36.784 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 :: 9.379 HA :: 4.076 HB2 :: 1.990 HB3 :: 1.990 HG2 :: 2.350 HG3 :: 2.350 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 :: 122.578 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.44 C 0.03 I 0.01 C Shift Assignments>> CA :: 54.535 CB :: 18.679 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.937 HA :: 3.965 HB1 :: 1.132 HB2 :: 1.132 HB3 :: 1.132 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.651 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 I 0.19 C 0.17 K 0.03 L 0.03 D 0.01 C Shift Assignments>> CA :: 59.592 CB :: 40.122 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 :: 7.914 HA :: 4.304 HB2 :: 2.949 HB3 :: 3.191 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 111.954 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.C5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 P 0.17 C 0.13 R 0.09 W 0.05 K 0.03 Q 0.02 L 0.02 H 0.02 E 0.01 C Shift Assignments>> CA :: 61.120 CB :: 26.671 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.345 HA :: 4.449 HB2 :: 3.231 HB3 :: 2.644 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 :: 117.351 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.1 C 0.02 C Shift Assignments>> CA :: 50.917 CB :: 19.601 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.322 HA :: 4.110 HB1 :: 0.577 HB2 :: 0.577 HB3 :: 0.577 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.110 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.T7 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 :: 63.269 CB :: 68.898 CG2 :: 21.885 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 :: 7.766 HA :: 4.558 HB :: 3.851 HG21 :: 0.953 HG22 :: 0.953 HG23 :: 0.953 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.166 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.19 C 0.16 K 0.15 R 0.11 H 0.11 W 0.09 E 0.06 Q 0.06 V 0.01 C Shift Assignments>> CA :: 55.312 CB :: 32.171 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 :: 9.608 HA :: 5.188 HB2 :: 3.120 HB3 :: 3.120 HD1 :: 6.980 HE1 :: 10.067 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 :: 128.461 NE1 :: 129.905 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.33 R 0.23 M 0.02 G 0.01 C Shift Assignments>> CA :: 54.680 CB :: 35.609 CG :: 25.008 CD :: 29.547 CE :: 42.259 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 :: 9.697 HA :: 5.284 HB2 :: 1.740 HB3 :: 1.852 HG2 :: 1.480 HG3 :: 1.340 HD2 :: 1.620 HD3 :: 1.620 HE2 :: 2.850 HE3 :: 2.850 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 :: 121.749 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.29 R 0.16 G 0.04 C Shift Assignments>> CA :: 56.433 CB :: 42.915 CG :: 26.587 CD1 :: 26.879 CD2 :: 23.879 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 :: 7.682 HA :: 3.851 HB2 :: 1.200 HB3 :: 1.471 HG :: 1.234 HD11 :: 0.743 HD12 :: 0.743 HD13 :: 0.743 HD21 :: 0.250 HD22 :: 0.250 HD23 :: 0.250 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 :: 126.007 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> CA :: 61.948 CB :: 69.851 CG2 :: 22.442 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.449 HA :: 4.471 HB :: 4.091 HG21 :: 1.108 HG22 :: 1.108 HG23 :: 1.108 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 :: 118.889 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.23 K 0.13 C 0.1 R 0.07 N 0.07 F 0.05 Y 0.04 C Shift Assignments>> CA :: 53.606 CB :: 41.878 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 :: 7.543 HA :: 4.776 HB2 :: 2.616 HB3 :: 2.482 HD21 :: 7.785 HD22 :: 7.213 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 :: 119.167 ND2 :: 111.626 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.394 CB :: 64.851 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.261 HA :: 4.966 HB2 :: 3.334 HB3 :: 3.629 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.082 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.38 C 0.31 Q 0.17 E 0.08 K 0.03 HN Overlap>> 1.R106 1.V105 1.R106 1.V105 C Shift Assignments>> CA :: 55.050 CB :: 32.066 CG :: 33.815 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 :: 9.245 HA :: 4.717 HB2 :: 1.950 HB3 :: 2.104 HG2 :: 2.270 HG3 :: 2.270 HE21 :: 7.655 HE22 :: 6.885 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 :: 128.006 NE2 :: 112.636 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.N15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 N 0.23 C 0.13 L 0.1 F 0.09 Y 0.09 K 0.02 C Shift Assignments>> CA :: 54.058 CB :: 39.909 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 :: 9.325 HA :: 4.750 HB2 :: 2.652 HB3 :: 3.734 HD21 :: 7.383 HD22 :: 6.775 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 :: 123.249 ND2 :: 115.278 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 I 0.22 C 0.17 K 0.02 L 0.02 D 0.01 HN Overlap>> 1.D17 1.D17 C Shift Assignments>> CA :: 59.923 CB :: 39.973 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 :: 8.642 HA :: 4.390 HB2 :: 2.844 HB3 :: 3.112 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 :: 120.449 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 F 0.18 C 0.14 R 0.13 Y 0.13 L 0.11 I 0.04 D 0.03 HN Overlap>> 1.F16 1.F16 C Shift Assignments>> CA :: 58.677 CB :: 41.962 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 :: 8.626 HA :: 4.213 HB2 :: 2.459 HB3 :: 2.807 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.399 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.35 C 0.34 E 0.25 K 0.04 C Shift Assignments>> CA :: 59.613 CB :: 28.554 CG :: 37.050 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 :: 8.162 HA :: 3.710 HB2 :: 1.980 HB3 :: 1.860 HG2 :: 2.402 HG3 :: 2.316 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.615 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.Y19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 F 0.16 C 0.14 Y 0.13 C Shift Assignments>> CA :: 62.695 CB :: 39.396 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 :: 7.553 HA :: 3.852 HB2 :: 2.956 HB3 :: 2.801 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 :: 121.629 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.M20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 M 0.21 E 0.16 Q 0.06 I 0.02 K 0.01 C Shift Assignments>> CA :: 60.236 CB :: 34.584 CG :: 32.545 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 :: 8.161 HA :: 3.178 HB2 :: 2.058 HB3 :: 1.162 HG2 :: 1.583 HG3 :: 1.349 HE1 :: 2.040 HE2 :: 2.040 HE3 :: 2.040 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 :: 117.513 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.39 R 0.17 M 0.01 C Shift Assignments>> CA :: 60.126 CB :: 32.595 CG :: 25.330 CD :: 29.729 CE :: 41.842 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 :: 8.438 HA :: 3.647 HB2 :: 1.578 HB3 :: 1.750 HG2 :: 1.337 HG3 :: 1.105 HD2 :: 1.550 HD3 :: 1.550 HE2 :: 2.786 HE3 :: 2.786 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 :: 119.674 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 A 0.41 I 0.02 C 0.02 C Shift Assignments>> CA :: 54.819 CB :: 18.041 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.956 HA :: 3.965 HB1 :: 1.548 HB2 :: 1.548 HB3 :: 1.548 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.648 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.25 G 0.15 R 0.05 C Shift Assignments>> CA :: 55.576 CB :: 43.815 CG :: 26.653 CD1 :: 23.744 CD2 :: 24.998 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 :: 7.302 HA :: 3.252 HB2 :: 1.090 HB3 :: 1.060 HG :: 0.920 HD11 :: 0.088 HD12 :: 0.088 HD13 :: 0.088 HD21 :: 0.097 HD22 :: 0.097 HD23 :: 0.097 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 116.984 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.788 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.491 HA2 :: 3.492 HA3 :: 4.047 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.587 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.79 C 0.2 C Shift Assignments>> CA :: 63.255 CB :: 31.735 CG1 :: 22.587 CG2 :: 22.586 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 :: 7.482 HA :: 3.574 HB :: 1.286 HG11 :: 0.648 HG12 :: 0.648 HG13 :: 0.648 HG21 :: 0.846 HG22 :: 0.846 HG23 :: 0.846 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 :: 122.758 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.07 R 0.02 C Shift Assignments>> CA :: 45.418 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.785 HA2 :: 3.935 HA3 :: 3.927 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.430 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.F27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 F 0.16 C 0.14 Y 0.12 C Shift Assignments>> CA :: 62.817 CB :: 39.427 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 :: 8.545 HA :: 3.762 HB2 :: 3.162 HB3 :: 2.921 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 :: 122.136 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.A28 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 :: 55.352 CB :: 17.766 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.725 HA :: 3.867 HB1 :: 1.345 HB2 :: 1.345 HB3 :: 1.345 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.449 Ave N Shift Values>> N :: 123.23(3.7) 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 :: 65.876 CB :: 67.626 CG2 :: 22.671 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 :: 7.515 HA :: 3.567 HB :: 3.822 HG21 :: 0.786 HG22 :: 0.786 HG23 :: 0.786 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.449 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.31 G 0.29 C Shift Assignments>> CA :: 59.681 CB :: 29.767 CG :: 27.400 CD :: 44.426 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 :: 8.387 HA :: 3.795 HB2 :: 1.590 HB3 :: 1.585 HG2 :: 1.209 HG3 :: 1.598 HD2 :: 2.637 HD3 :: 3.035 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 :: 123.934 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.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.23 Q 0.23 E 0.09 R 0.08 I 0.03 M 0.02 C Shift Assignments>> CA :: 58.842 CB :: 28.127 CG :: 33.791 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.640 HA :: 3.747 HB2 :: 1.803 HB3 :: 1.810 HG2 :: 1.910 HG3 :: 1.910 HE21 :: 6.901 HE22 :: 6.839 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 116.754 NE2 :: 114.026 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 0.91 C 0.08 C Shift Assignments>> CA :: 64.980 CB :: 31.618 CG1 :: 20.832 CG2 :: 21.011 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 :: 6.710 HA :: 3.582 HB :: 1.578 HG11 :: 0.316 HG12 :: 0.316 HG13 :: 0.316 HG21 :: 0.639 HG22 :: 0.639 HG23 :: 0.639 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 :: 117.538 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 C 0.23 L 0.03 P 0.02 A 0.02 C Shift Assignments>> CA :: 47.422 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.819 HA2 :: 3.439 HA3 :: 3.570 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.696 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 Y 0.18 C 0.17 F 0.16 N 0.13 L 0.08 I 0.02 E 0.01 K 0.01 C Shift Assignments>> CA :: 55.576 CB :: 39.455 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 :: 8.155 HA :: 4.738 HB2 :: 2.689 HB3 :: 2.600 HD21 :: 7.424 HD22 :: 6.812 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.761 ND2 :: 113.431 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> CA :: 61.881 CB :: 33.246 CG1 :: 19.560 CG2 :: 21.081 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 :: 7.158 HA :: 4.440 HB :: 2.210 HG11 :: 0.893 HG12 :: 0.893 HG13 :: 0.893 HG21 :: 0.856 HG22 :: 0.856 HG23 :: 0.856 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 112.617 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T36 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 :: 63.814 CB :: 69.460 CG2 :: 21.648 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 :: 7.344 HA :: 4.133 HB :: 3.937 HG21 :: 1.160 HG22 :: 1.160 HG23 :: 1.160 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 :: 118.507 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable FLAG polypeptide(L) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> CA :: 62.741 CB :: 33.460 CG :: 27.346 CD :: 51.486 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 :: 4.740 HB2 :: 1.803 HB3 :: 2.028 HG2 :: 1.887 HG3 :: 1.609 HD2 :: 3.673 HD3 :: 3.588 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.T39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 62.014 CB :: 70.957 CG2 :: 21.656 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.486 HA :: 5.181 HB :: 3.957 HG21 :: 1.124 HG22 :: 1.124 HG23 :: 1.124 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 :: 118.274 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.4 C Shift Assignments>> CA :: 61.095 CB :: 34.857 CG1 :: 20.854 CG2 :: 21.414 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 :: 9.705 HA :: 4.933 HB :: 1.668 HG11 :: 0.640 HG12 :: 0.640 HG13 :: 0.640 HG21 :: 0.790 HG22 :: 0.790 HG23 :: 0.790 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 :: 129.501 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 C Shift Assignments>> CA :: 61.240 CB :: 40.350 CG1 :: 27.929 CG2 :: 18.156 CD1 :: 14.785 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.792 HA :: 5.001 HB :: 1.638 HG12 :: 1.146 HG13 :: 1.452 HG21 :: 0.738 HG22 :: 0.738 HG23 :: 0.738 HD11 :: 0.767 HD12 :: 0.767 HD13 :: 0.767 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 :: 128.935 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.38 C Shift Assignments>> CA :: 60.637 CB :: 38.160 CG1 :: 28.773 CG2 :: 15.512 CD1 :: 12.323 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 :: 8.263 HA :: 5.201 HB :: 2.477 HG12 :: 0.990 HG13 :: 0.962 HG21 :: 0.694 HG22 :: 0.694 HG23 :: 0.694 HD11 :: 0.697 HD12 :: 0.697 HD13 :: 0.697 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 :: 130.911 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.94 T 0.05 HN Overlap>> 1.D98 1.D98 C Shift Assignments>> CA :: 57.008 CB :: 66.015 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.170 HA :: 4.693 HB2 :: 3.695 HB3 :: 3.544 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 :: 122.690 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 M 0.32 E 0.19 Q 0.11 K 0.03 C Shift Assignments>> CA :: 54.905 CB :: 31.849 CG :: 35.013 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 :: 8.399 HA :: 4.858 HB2 :: 1.901 HB3 :: 1.765 HG2 :: 2.009 HG3 :: 2.190 HE21 :: 6.745 HE22 :: 7.337 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 :: 118.706 NE2 :: 111.016 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.29 M 0.18 Q 0.09 K 0.07 C Shift Assignments>> CA :: 54.642 CB :: 30.660 CG :: 35.702 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 :: 4.387 HB2 :: 1.517 HB3 :: 1.693 HG2 :: 1.942 HG3 :: 1.938 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.405 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G46 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>> CA :: 47.192 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.879 HA2 :: 3.522 HA3 :: 3.852 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.792 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.15 N 0.14 C 0.12 F 0.09 Y 0.08 K 0.07 R 0.01 C Shift Assignments>> CA :: 54.197 CB :: 40.659 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 :: 8.649 HA :: 4.498 HB2 :: 2.636 HB3 :: 2.640 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 :: 127.367 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.36 R 0.15 M 0.01 C Shift Assignments>> CA :: 54.649 CB :: 34.427 CG :: 25.037 CD :: 28.894 CE :: 41.969 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 :: 7.688 HA :: 4.446 HB2 :: 1.356 HB3 :: 1.536 HG2 :: 1.488 HG3 :: 0.993 HD2 :: 1.300 HD3 :: 1.270 HE2 :: 2.750 HE3 :: 2.750 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 :: 119.289 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.64 C 0.35 HN Overlap>> 1.V50 1.V50 C Shift Assignments>> CA :: 61.070 CB :: 32.064 CG1 :: 21.429 CG2 :: 21.867 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 :: 8.491 HA :: 4.092 HB :: 0.780(S) HG11 :: 0.439 HG12 :: 0.439 HG13 :: 0.439 HG21 :: 0.579 HG22 :: 0.579 HG23 :: 0.579 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 125.744 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 C 0.44 HN Overlap>> 1.V49 1.V49 C Shift Assignments>> CA :: 60.219 CB :: 33.890 CG1 :: 21.165 CG2 :: 20.800 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 :: 8.493 HA :: 4.562 HB :: 1.710 HG11 :: 0.648 HG12 :: 0.648 HG13 :: 0.648 HG21 :: 0.517 HG22 :: 0.517 HG23 :: 0.517 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 125.735 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.I51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.28 HN Overlap>> 1.E61 1.E61 C Shift Assignments>> CA :: 61.430 CB :: 39.217 CG1 :: 26.946 CG2 :: 16.034 CD1 :: 12.276 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 :: 8.561 HA :: 4.767 HB :: 1.711 HG12 :: 0.934 HG13 :: 0.529 HG21 :: 0.528 HG22 :: 0.528 HG23 :: 0.528 HD11 :: 0.715 HD12 :: 0.715 HD13 :: 0.715 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 :: 123.398 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 R 0.3 K 0.19 G 0.11 C Shift Assignments>> CA :: 54.935 CB :: 32.708 CG :: 28.572 CD :: 43.628 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.380 HA :: 5.053 HB2 :: 1.743 HB3 :: 1.622 HG2 :: 1.642 HG3 :: 1.394 HD2 :: 3.050 HD3 :: 3.050 HE :: 7.210 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 :: 133.239 NE :: 86.132 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.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 62.155 CB :: 69.023 CG2 :: 21.615 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.941 HA :: 5.067 HB :: 4.273 HG21 :: 1.020 HG22 :: 1.020 HG23 :: 1.020 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 :: 122.177 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.2 G 0.17 R 0.1 A 0.02 C Shift Assignments>> CA :: 53.327 CB :: 43.667 CG :: 27.439 CD1 :: 23.606 CD2 :: 25.632 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.617 HA :: 5.359 HB2 :: 1.660 HB3 :: 1.457 HG :: 1.460 HD11 :: 0.712 HD12 :: 0.712 HD13 :: 0.712 HD21 :: 0.749 HD22 :: 0.749 HD23 :: 0.749 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.365 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 S 0.12 C Shift Assignments>> CA :: 58.206 CB :: 67.961 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.469 HA :: 4.870 HB2 :: 3.872 HB3 :: 4.050 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 :: 115.937 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.T56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.95 C 0.04 C Shift Assignments>> CA :: 63.866 CB :: 68.808 CG2 :: 22.279 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>> HA :: 3.987 HB :: 4.212 HG21 :: 1.175 HG22 :: 1.175 HG23 :: 1.175 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) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 Y 0.2 C 0.16 K 0.12 L 0.08 I 0.07 D 0.05 R 0.02 C Shift Assignments>> CA :: 58.336 CB :: 40.766 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 :: 7.542 HA :: 4.610 HB2 :: 2.680 HB3 :: 3.109 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 :: 121.178 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.32 R 0.12 M 0.02 C Shift Assignments>> CA :: 55.688 CB :: 36.376 CG :: 24.317 CD :: 29.374 CE :: 41.616 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 6.787 HA :: 4.107 HB2 :: 1.187 HB3 :: 1.323 HG2 :: 0.880 HG3 :: 0.703 HD2 :: 1.440 HD3 :: 1.440 HE2 :: 2.610 HE3 :: 2.610 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 :: 116.441 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.N59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 D 0.3 C 0.13 L 0.07 F 0.03 Y 0.03 K 0.01 C Shift Assignments>> CA :: 51.240 CB :: 40.229 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 :: 8.312 HA :: 5.905 HB2 :: 2.574 HB3 :: 2.815 HD21 :: 7.376 HD22 :: 6.436 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 :: 121.626 ND2 :: 111.661 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.T60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.7 C 0.28 C Shift Assignments>> CA :: 60.162 CB :: 72.676 CG2 :: 20.341 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.424 HA :: 4.761 HB :: 4.330 HG21 :: 0.905 HG22 :: 0.905 HG23 :: 0.905 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 :: 112.771 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.E61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 E 0.19 M 0.16 I 0.01 HN Overlap>> 1.I51 1.I51 C Shift Assignments>> CA :: 56.452 CB :: 33.246 CG :: 37.018 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 :: 8.575 HA :: 5.032 HB2 :: 1.821 HB3 :: 1.972 HG2 :: 1.814 HG3 :: 1.809 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 :: 123.309 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 I 0.4 G 0.05 C Shift Assignments>> CA :: 59.767 CB :: 42.429 CG1 :: 25.855 CG2 :: 19.393 CD1 :: 14.185 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 :: 8.271 HA :: 4.786 HB :: 1.778 HG12 :: 1.588 HG13 :: 1.588 HG21 :: 1.177 HG22 :: 1.177 HG23 :: 1.177 HD11 :: 0.839 HD12 :: 0.839 HD13 :: 0.839 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.938 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 C Shift Assignments>> CA :: 56.064 CB :: 65.263 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.011 HA :: 5.182 HB2 :: 3.380 HB3 :: 3.490 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.056 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.F64 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.21 F 0.16 Y 0.16 C 0.15 L 0.11 N 0.1 K 0.04 I 0.02 C Shift Assignments>> CA :: 55.578 CB :: 40.015 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 :: 8.001 HA :: 4.600 HB2 :: 2.680 HB3 :: 1.631(S) 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 :: 120.249 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.Q65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 M 0.22 Q 0.19 E 0.17 K 0.1 C Shift Assignments>> CA :: 53.971 CB :: 30.611 CG :: 34.787 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 :: 8.755 HA :: 4.711 HB2 :: 1.801 HB3 :: 1.992 HG2 :: 2.303 HG3 :: 2.251 HE21 :: 7.551 HE22 :: 6.787 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 :: 118.323 NE2 :: 112.262 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.38 R 0.04 C Shift Assignments>> CA :: 56.561 CB :: 40.788 CG :: 27.213 CD1 :: 26.144 CD2 :: 23.742 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.126 HA :: 4.380 HB2 :: 1.551 HB3 :: 1.756 HG :: 1.735 HD11 :: 0.867 HD12 :: 0.867 HD13 :: 0.867 HD21 :: 0.702 HD22 :: 0.702 HD23 :: 0.702 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.263 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.G67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.790 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.421 HA2 :: 3.386 HA3 :: 4.179 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.687 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.27 M 0.26 Q 0.06 K 0.03 C Shift Assignments>> CA :: 54.904 CB :: 31.526 CG :: 35.743 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 :: 7.664 HA :: 4.680 HB2 :: 1.942 HB3 :: 2.183 HG2 :: 2.180 HG3 :: 2.180 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 :: 121.126 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 E 0.33 M 0.08 I 0.07 K 0.01 C Shift Assignments>> CA :: 56.818 CB :: 31.212 CG :: 37.729 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 :: 8.871 HA :: 4.942 HB2 :: 1.890 HB3 :: 1.890 HG2 :: 2.028 HG3 :: 2.031 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 :: 131.211 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.F70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 K 0.19 D 0.15 R 0.12 C 0.1 F 0.08 Y 0.06 N 0.02 C Shift Assignments>> CA :: 55.502 CB :: 42.051 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 :: 9.339 HA :: 5.102 HB2 :: 3.206 HB3 :: 3.196 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 :: 124.097 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.23 K 0.15 C 0.1 R 0.07 F 0.07 N 0.05 Y 0.05 C Shift Assignments>> CA :: 54.307 CB :: 41.758 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 :: 8.415 HA :: 5.112 HB2 :: 2.564 HB3 :: 2.644 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.549 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 M 0.26 E 0.1 Q 0.01 C Shift Assignments>> CA :: 54.889 CB :: 33.848 CG :: 35.775 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 :: 8.614 HA :: 4.661 HB2 :: 1.740 HB3 :: 1.740 HG2 :: 2.215 HG3 :: 2.215 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 126.550 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 61.644 CB :: 69.325 CG2 :: 21.613 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.907 HA :: 5.333 HB :: 3.918 HG21 :: 1.126 HG22 :: 1.126 HG23 :: 1.126 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 :: 126.405 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.T74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.7 C 0.29 C Shift Assignments>> CA :: 61.932 CB :: 71.172 CG2 :: 23.771 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.801 HA :: 4.340 HB :: 4.249 HG1 :: 5.960 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 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 :: 119.351 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 0.46 A 0.46 C 0.03 I 0.02 C Shift Assignments>> CA :: 54.680 CB :: 18.601 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.442 HA :: 3.798 HB1 :: 1.308 HB2 :: 1.308 HB3 :: 1.308 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.009 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 C 0.16 D 0.15 Y 0.06 F 0.05 L 0.02 E 0.01 C Shift Assignments>> CA :: 52.697 CB :: 38.511 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 :: 9.062 HA :: 4.481 HB2 :: 2.704 HB3 :: 2.042 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 :: 110.779 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 Y 0.22 F 0.17 N 0.11 D 0.09 E 0.06 I 0.04 L 0.03 M 0.01 C Shift Assignments>> CA :: 56.148 CB :: 38.523 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 :: 7.889 HA :: 3.913 HB2 :: 2.630 HB3 :: 2.734 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 115.610 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.R78 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> R 0.38 C 0.33 K 0.24 G 0.02 C Shift Assignments>> CA :: 55.615 CB :: 30.882 CD :: 42.540 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 :: 7.304 HA :: 4.099 HB2 :: 1.139 HB3 :: 0.487(S) HG2 :: 0.878 HG3 :: 0.730 HD2 :: 2.303(S) HD3 :: 0.199(A) Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.149 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>> (HD3 > HB2 : 0.9950) (HD3 > HB3 : 0.9958) (HD3 > HG2 : 0.9974) (HD3 > HG3 : 0.9982) FLAG polypeptide(L) 1.N79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.21 C 0.14 Y 0.07 F 0.06 L 0.04 C Shift Assignments>> CA :: 52.882 CB :: 39.047 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 :: 8.599 HA :: 5.152 HB2 :: 2.674 HB3 :: 2.690 HD21 :: 7.532 HD22 :: 6.918 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 122.518 ND2 :: 113.954 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.C80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 R 0.13 M 0.13 K 0.12 W 0.12 E 0.11 H 0.1 Q 0.06 V 0.03 I 0.01 C Shift Assignments>> CA :: 57.311 CB :: 31.634 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.114 HA :: 5.132 HB2 :: 2.724 HB3 :: 2.524 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 :: 121.346 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.K81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.34 R 0.16 M 0.02 G 0.01 C Shift Assignments>> CA :: 54.680 CB :: 33.298 CG :: 24.222 CD :: 28.435 CE :: 42.073 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 :: 8.935 HA :: 4.811 HB2 :: 1.512 HB3 :: 1.760 HG2 :: 1.402 HG3 :: 1.330 HD2 :: 1.530 HD3 :: 1.530 HE2 :: 2.827 HE3 :: 2.841 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 :: 123.997 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.S82 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.6 S 0.39 C Shift Assignments>> CA :: 56.721 CB :: 67.519 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.963 HA :: 5.684 HB2 :: 2.012(S) HB3 :: 3.106 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 :: 125.003 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.V83 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>> CA :: 61.693 CB :: 35.457 CG1 :: 20.321 CG2 :: 21.112 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 :: 8.125 HA :: 4.070 HB :: 1.800 HG11 :: 0.694 HG12 :: 0.694 HG13 :: 0.694 HG21 :: 0.720 HG22 :: 0.720 HG23 :: 0.720 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 :: 117.949 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V84 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.61 V 0.38 C Shift Assignments>> CA :: 59.923 CB :: 32.171 CG1 :: 18.826 CG2 :: 21.734 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 :: 9.677 HA :: 5.182 HB :: 0.940 HG11 :: -0.477(S) HG12 :: -0.477(S) HG13 :: -0.477(S) 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 :: 131.407 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.94 T 0.05 C Shift Assignments>> CA :: 56.721 CB :: 66.015 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.053 HA :: 4.671 HB2 :: 3.597 HB3 :: 3.620 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 121.246 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.22 G 0.14 R 0.08 C Shift Assignments>> CA :: 54.015 CB :: 43.638 CG :: 27.279 CD1 :: 25.125 CD2 :: 25.325 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 :: 8.691 HA :: 4.992 HB2 :: 1.327 HB3 :: 1.671 HG :: 1.424 HD11 :: 0.749 HD12 :: 0.749 HD13 :: 0.749 HD21 :: 0.749 HD22 :: 0.749 HD23 :: 0.749 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.512 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.19 N 0.14 C 0.11 K 0.08 F 0.04 R 0.03 Y 0.03 C Shift Assignments>> CA :: 52.406 CB :: 41.518 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 :: 8.938 HA :: 4.721 HB2 :: 2.323 HB3 :: 2.594 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 :: 127.374 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 C 0.26 P 0.06 A 0.04 L 0.02 N 0.01 C Shift Assignments>> CA :: 47.671 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.691 HA2 :: 3.517 HA3 :: 3.958 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.593 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.16 N 0.15 C 0.11 K 0.08 F 0.07 Y 0.06 R 0.01 C Shift Assignments>> CA :: 53.739 CB :: 40.874 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 :: 8.561 HA :: 4.671 HB2 :: 2.734 HB3 :: 2.744 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 126.922 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.K90 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 0.02 C Shift Assignments>> CA :: 55.431 CB :: 34.427 CG :: 24.924 CD :: 29.379 CE :: 42.058 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 :: 7.802 HA :: 4.861 HB2 :: 1.910 HB3 :: 1.520 HG2 :: 1.268 HG3 :: 1.268 HD2 :: 1.530 HD3 :: 1.530 HE2 :: 2.872 HE3 :: 2.872 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 :: 119.721 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 G 0.25 C 0.17 R 0.01 HN Overlap>> 1.K100 1.K100 C Shift Assignments>> CA :: 53.555 CB :: 44.106 CG :: 26.228 CD1 :: 24.446 CD2 :: 24.272 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 :: 8.376 HA :: 4.801 HB2 :: 0.987 HB3 :: 0.559 HG :: 0.829 HD11 :: 0.287 HD12 :: 0.287 HD13 :: 0.287 HD21 :: 0.166 HD22 :: 0.166 HD23 :: 0.166 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.539 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> CA :: 62.862 CB :: 33.353 CG1 :: 20.644 CG2 :: 21.395 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 :: 9.540 HA :: 4.498 HB :: 1.992 HG11 :: 0.783 HG12 :: 0.783 HG13 :: 0.783 HG21 :: 0.874 HG22 :: 0.874 HG23 :: 0.874 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 :: 131.649 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.H93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 C 0.28 E 0.06 Y 0.05 M 0.05 D 0.03 F 0.02 K 0.01 C Shift Assignments>> CA :: 52.544 CB :: 36.791 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 :: 9.037 HA :: 5.383 HB2 :: 2.724 HB3 :: 3.386 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 :: 131.749 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.I94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> CA :: 60.589 CB :: 40.373 CG1 :: 28.194 CG2 :: 17.678 CD1 :: 13.385 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.195 HA :: 4.470 HB :: 1.655 HG12 :: 1.444 HG13 :: 0.917 HG21 :: 0.812 HG22 :: 0.812 HG23 :: 0.812 HD11 :: 0.691 HD12 :: 0.691 HD13 :: 0.691 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 :: 127.370 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.Q95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.37 Q 0.11 E 0.03 K 0.01 C Shift Assignments>> CA :: 54.680 CB :: 32.708 CG :: 33.150 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 :: 8.426 HA :: 4.911 HB2 :: 1.741 HB3 :: 1.770 HG2 :: 2.090 HG3 :: 2.090 HE21 :: 6.877 HE22 :: 6.248 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 :: 126.544 NE2 :: 113.404 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.K96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.33 R 0.26 M 0.01 C Shift Assignments>> CA :: 55.670 CB :: 35.287 CG :: 25.775 CD :: 29.539 CE :: 41.864 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 :: 8.627 HA :: 5.513 HB2 :: 1.900 HB3 :: 1.860 HG2 :: 1.289 HG3 :: 1.368 HD2 :: 1.560 HD3 :: 1.560 HE2 :: 2.750 HE3 :: 2.750 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 :: 121.572 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.W97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.17 M 0.16 Q 0.13 W 0.08 R 0.08 H 0.06 E 0.05 V 0.04 C Shift Assignments>> CA :: 57.441 CB :: 32.923 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 :: 8.258 HA :: 4.801 HB2 :: 3.060 HB3 :: 3.677 HE1 :: 10.160 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 :: 128.649 NE1 :: 129.849 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) FLAG polypeptide(L) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.19 K 0.15 C 0.11 F 0.11 Y 0.09 N 0.05 R 0.04 HN Overlap>> 1.S43 1.S43 C Shift Assignments>> CA :: 55.295 CB :: 41.196 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 :: 9.125 HA :: 4.119 HB2 :: 2.203 HB3 :: 2.664 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 :: 122.749 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 R 0.01 C Shift Assignments>> CA :: 46.027 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.287 HA2 :: 3.437 HA3 :: 3.838 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.521 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K100 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.42 C 0.37 R 0.14 M 0.02 G 0.01 HN Overlap>> 1.L91 1.L91 C Shift Assignments>> CA :: 54.686 CB :: 34.456 CG :: 24.496 CD :: 29.238 CE :: 42.282 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 :: 8.304 HA :: 4.229 HB2 :: 0.071(S) HB3 :: 0.951 HG2 :: 1.179 HG3 :: 1.210 HD2 :: 1.558 HD3 :: 1.540 HE2 :: 2.759 HE3 :: 2.676 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 :: 123.539 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.E101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 M 0.18 E 0.09 C Shift Assignments>> CA :: 55.240 CB :: 34.212 CG :: 36.220 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 :: 8.018 HA :: 5.640 HB2 :: 1.790 HB3 :: 1.790 HG2 :: 1.980 HG3 :: 1.980 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 :: 119.175 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.T102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.72 C 0.26 A 0.01 C Shift Assignments>> CA :: 59.541 CB :: 72.139 CG2 :: 20.183 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.917 HA :: 5.162 HB :: 4.370 HG21 :: 1.038 HG22 :: 1.038 HG23 :: 1.038 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 :: 118.084 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.N103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.32 L 0.23 C 0.12 R 0.12 D 0.12 N 0.01 K 0.01 F 0.01 Y 0.01 C Shift Assignments>> CA :: 51.808 CB :: 43.667 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 :: 7.898 HA :: 5.533 HB2 :: 2.293 HB3 :: 2.560 HD21 :: 7.801 HD22 :: 6.931 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 :: 120.534 ND2 :: 116.394 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.F104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.17 N 0.17 C 0.11 K 0.07 F 0.04 Y 0.03 R 0.02 C Shift Assignments>> CA :: 52.244 CB :: 41.387 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 :: 9.235 HA :: 5.774 HB2 :: 3.060 HB3 :: 2.840 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 :: 119.843 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.V105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 HN Overlap>> 1.Q14 1.Q14 C Shift Assignments>> CA :: 61.733 CB :: 34.081 CG1 :: 22.139 CG2 :: 21.574 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 :: 9.258 HA :: 4.761 HB :: 1.942 HG11 :: 0.856 HG12 :: 0.856 HG13 :: 0.856 HG21 :: 0.985 HG22 :: 0.985 HG23 :: 0.985 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 :: 127.913 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.39 R 0.15 G 0.01 HN Overlap>> 1.Q14 1.Q14 C Shift Assignments>> CA :: 54.568 CB :: 33.138 CD :: 42.073 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.155 HA :: 5.270 HB2 :: 1.450 HB3 :: 1.330 HG2 :: 1.125 HG3 :: 1.710 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 :: 127.985 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.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.89 M 0.06 E 0.03 C Shift Assignments>> CA :: 54.120 CB :: 35.010 CG :: 36.805 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 :: 8.846 HA :: 4.972 HB2 :: 1.801 HB3 :: 1.897 HG2 :: 2.110 HG3 :: 2.093 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 :: 121.527 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.I108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 I 0.2 A 0.02 C Shift Assignments>> CA :: 57.944 CB :: 35.500 CG1 :: 25.526 CG2 :: 16.898 CD1 :: 10.879 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 :: 8.947 HA :: 4.801 HB :: 1.649 HG12 :: 0.419 HG13 :: 0.532 HG21 :: 0.616 HG22 :: 0.616 HG23 :: 0.616 HD11 :: 0.056 HD12 :: 0.056 HD13 :: 0.056 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.366 Ave N Shift Values>> N :: 121.6(4.72) FLAG polypeptide(L) 1.K109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.4 R 0.11 M 0.01 G 0.01 C Shift Assignments>> CA :: 54.988 CB :: 34.918 CG :: 24.398 CD :: 28.862 CE :: 42.026 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 :: 9.017 HA :: 4.500 HB2 :: 1.463 HB3 :: 1.596 HG2 :: 1.190 HG3 :: 1.190 HD2 :: 1.540 HD3 :: 1.540 HE2 :: 2.802 HE3 :: 2.810 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 :: 129.063 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.D110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.22 C 0.15 F 0.15 Y 0.15 N 0.12 L 0.11 K 0.03 I 0.01 C Shift Assignments>> CA :: 55.364 CB :: 39.907 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 :: 9.395 HA :: 4.210 HB2 :: 2.865 HB3 :: 2.540 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) FLAG polypeptide(L) 1.G111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.709 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.218 HA2 :: 3.557 HA3 :: 4.119 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 103.522 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.K112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 C 0.34 R 0.26 G 0.01 M 0.01 C Shift Assignments>> CA :: 55.049 CB :: 34.535 CG :: 25.553 CD :: 29.317 CE :: 42.370 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.833 HA :: 5.012 HB2 :: 1.830 HB3 :: 2.070 HG2 :: 1.512 HG3 :: 1.512 HD2 :: 1.641 HD3 :: 1.641 HE2 :: 2.943 HE3 :: 2.946 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 :: 121.918 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.M113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 M 0.25 Q 0.24 K 0.14 E 0.07 R 0.02 C Shift Assignments>> CA :: 54.568 CB :: 33.496 CG :: 30.642 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 :: 7.995 HA :: 4.841 HB3 :: 1.029 HG2 :: 1.706 HG3 :: 1.719 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 122.645 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.V114 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>> CA :: 61.014 CB :: 33.783 CG1 :: 20.593 CG2 :: 21.353 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 :: 9.120 HA :: 4.500 HB :: 1.730 HG11 :: 0.484 HG12 :: 0.484 HG13 :: 0.484 HG21 :: 0.670 HG22 :: 0.670 HG23 :: 0.670 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 :: 129.215 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.M115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 E 0.12 M 0.1 I 0.01 C Shift Assignments>> CA :: 53.221 CB :: 38.295 CG :: 31.934 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 :: 9.736 HA :: 5.694 HB2 :: 1.440 HB3 :: 2.243 HG2 :: 2.010 HG3 :: 2.010 HE1 :: 1.980 HE2 :: 1.980 HE3 :: 1.980 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 :: 130.477 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T116 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 :: 62.492 CB :: 69.346 CG2 :: 20.926 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.245 HA :: 4.962 HB :: 3.818 HG21 :: 1.003 HG22 :: 1.003 HG23 :: 1.003 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 :: 125.514 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.L117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.32 K 0.12 L 0.05 C Shift Assignments>> CA :: 56.031 CB :: 41.470 CG :: 28.636 CD1 :: 26.928 CD2 :: 28.404 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.767 HA :: 5.192 HB2 :: 0.778 HB3 :: 0.959 HG :: 1.159 HD11 :: 0.542 HD12 :: 0.542 HD13 :: 0.542 HD21 :: 0.315 HD22 :: 0.315 HD23 :: 0.315 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 :: 133.418 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.T118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 62.504 CB :: 70.913 CG2 :: 21.643 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.688 HA :: 5.373 HB :: 3.918 HG1 :: 6.130 HG21 :: 1.140 HG22 :: 1.140 HG23 :: 1.140 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 :: 117.222 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.F119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 K 0.18 Y 0.16 C 0.14 L 0.12 D 0.07 R 0.05 I 0.04 C Shift Assignments>> CA :: 57.770 CB :: 41.196 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 :: 9.630 HA :: 5.102 HB2 :: 3.096 HB3 :: 2.785 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 :: 132.293 Ave N Shift Values>> N :: 120.69(4.18) FLAG polypeptide(L) 1.G120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 C 0.21 L 0.03 A 0.01 P 0.01 C Shift Assignments>> CA :: 47.286 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.005 HA2 :: 3.326 HA3 :: 3.577 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 119.984 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.D121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.16 N 0.14 C 0.11 K 0.08 F 0.08 Y 0.07 R 0.01 C Shift Assignments>> CA :: 53.871 CB :: 40.874 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 :: 8.513 HA :: 4.520 HB2 :: 2.640 HB3 :: 2.634 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 :: 126.776 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.V122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.84 C 0.15 C Shift Assignments>> CA :: 63.651 CB :: 32.171 CG1 :: 21.376 CG2 :: 21.643 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 :: 8.374 HA :: 3.988 HB :: 2.403 HG11 :: 0.884 HG12 :: 0.884 HG13 :: 0.884 HG21 :: 0.974 HG22 :: 0.974 HG23 :: 0.974 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 :: 124.195 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.V123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.51 C 0.48 C Shift Assignments>> CA :: 60.401 CB :: 35.072 CG1 :: 21.454 CG2 :: 21.436 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 :: 8.257 HA :: 5.303 HB :: 1.751 HG11 :: 0.733 HG12 :: 0.733 HG13 :: 0.733 HG21 :: 0.833 HG22 :: 0.833 HG23 :: 0.833 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 :: 127.933 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.A124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.42 L 0.23 C 0.21 M 0.08 K 0.01 G 0.01 C Shift Assignments>> CA :: 49.866 CB :: 22.550 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.596 HA :: 5.172 HB1 :: 1.330 HB2 :: 1.330 HB3 :: 1.330 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.205 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.52 C 0.47 C Shift Assignments>> CA :: 61.196 CB :: 35.717 CG1 :: 21.781 CG2 :: 21.420 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 :: 8.453 HA :: 5.042 HB :: 1.740 HG11 :: 0.629 HG12 :: 0.629 HG13 :: 0.629 HG21 :: 0.793 HG22 :: 0.793 HG23 :: 0.793 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 :: 119.505 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.R126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.41 R 0.03 G 0.01 C Shift Assignments>> CA :: 54.539 CB :: 35.513 CG :: 28.487 CD :: 41.969 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.445 HA :: 4.761 HB2 :: 1.287 HB3 :: 1.661 HG2 :: 1.040 HG3 :: 1.663 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 :: 129.432 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.H127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.2 C 0.2 M 0.2 K 0.16 E 0.06 H 0.03 W 0.03 R 0.03 V 0.01 Y 0.01 C Shift Assignments>> CA :: 55.577 CB :: 33.998 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 :: 8.519 HA :: 5.270 HB2 :: 2.744 HB3 :: 2.875 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 :: 122.341 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) FLAG polypeptide(L) 1.Y128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 R 0.24 K 0.14 C 0.1 D 0.08 F 0.07 Y 0.05 G 0.02 C Shift Assignments>> CA :: 56.213 CB :: 42.808 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 :: 9.358 HA :: 5.433 HB2 :: 2.754 HB3 :: 3.005 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 :: 120.412 Ave N Shift Values>> N :: 120.79(4.69) FLAG polypeptide(L) 1.E129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 M 0.18 E 0.09 C Shift Assignments>> CA :: 53.831 CB :: 33.783 CG :: 36.705 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 :: 5.363 HB2 :: 1.980 HB3 :: 2.082 HG2 :: 2.314 HG3 :: 2.314 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 :: 120.739 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K130 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.35 C 0.35 R 0.25 M 0.01 G 0.01 C Shift Assignments>> CA :: 57.509 CB :: 32.708 CG :: 25.652 CD :: 29.254 CE :: 42.282 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 :: 9.107 HA :: 4.029 HB2 :: 1.410 HB3 :: 1.390 HG2 :: 0.340(S) HG3 :: 0.747 HD2 :: 1.169 HD3 :: 1.258 HE2 :: 2.419 HE3 :: 2.642 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 :: 125.728 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.58 M 0.24 L 0.09 C 0.06 C Shift Assignments>> CA :: 53.089 CB :: 20.811 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.385 HA :: 4.033 HB1 :: 1.120 HB2 :: 1.120 HB3 :: 1.120 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 134.049 Ave N Shift Values>> N :: 123.23(3.7) ########################################################################### Overall Results: #Consistent: 124 #Clerical: 0 #Suspicious: 6 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 130 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 130 #Suspicious: 1 C Shift Results: #Consistent: 394 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 851 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 1 N Shift Results: #Consistent: 140 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.V49 HB = 0.780(S), Expected = 1.99, Std = 0.3300, ChiSquare = 2.4573e-04 1.F64 HB3 = 1.631(S), Expected = 2.97, Std = 0.3800, ChiSquare = 4.2559e-04 1.R78 HB3 = 0.487(S), Expected = 1.78, Std = 0.2800, ChiSquare = 3.8772e-06 1.R78 HD2 = 2.303(S), Expected = 3.13, Std = 0.2300, ChiSquare = 3.2358e-04 1.R78 HD3 = 0.199(A), Expected = 3.13, Std = 0.2200, ChiSquare = 1.7075e-40 1.R78 SRO Rule Break>> HD3 > HB2 : 0.994991652754591 1.R78 SRO Rule Break>> HD3 > HB3 : 0.995794785534062 1.R78 SRO Rule Break>> HD3 > HG2 : 0.997402597402597 1.R78 SRO Rule Break>> HD3 > HG3 : 0.998244844229925 1.S82 HB2 = 2.012(S), Expected = 3.88, Std = 0.2900, ChiSquare = 1.1839e-10 1.V84 HG11 = -0.477(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.0729e-06 1.V84 HG12 = -0.477(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.0729e-06 1.V84 HG13 = -0.477(S), Expected = 0.84, Std = 0.2700, ChiSquare = 1.0729e-06 1.K100 HB2 = 0.071(S), Expected = 1.79, Std = 0.2500, ChiSquare = 6.1556e-12 1.K130 HG2 = 0.340(S), Expected = 1.38, Std = 0.2700, ChiSquare = 1.1723e-04